Product Name

  • Name

    7-CHLORO-1,2,3,4-TETRAHYDRO-BENZO[B]AZEPIN-5-ONE

  • EINECS 690-079-3
  • CAS No. 160129-45-3
  • Article Data10
  • CAS DataBase
  • Density 1.234 g/cm3
  • Solubility
  • Melting Point 103.0 to 107.0 °C
  • Formula C10H10ClNO
  • Boiling Point 356.5 °C at 760 mmHg
  • Molecular Weight 195.648
  • Flash Point 169.4 °C
  • Transport Information
  • Appearance
  • Safety 45
  • Risk Codes 25
  • Molecular Structure Molecular Structure of 160129-45-3 (7-CHLORO-1,2,3,4-TETRAHYDRO-BENZO[B]AZEPIN-5-ONE)
  • Hazard Symbols T
  • Synonyms 7-CHLORO-1,2,3,4-TETRAHYDRO-BENZO[B]AZEPIN-5-ONE;7-chloro-1, 2, 3, 4-benzo [b] AZA Zhuo-5-ketone;7-Chloro-1,2,3,4-tetrahydro-5H-1-benzozepin-5-one;5H-1-Benzazepin-5-one,7-chloro-1,2,3,4-tetrahydro-;7-Chlorobenzo[b]azepan-5-one;7-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one
  • PSA 29.10000
  • LogP 2.86640

Synthetic route

methyl 7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate

methyl 7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
With hydrogenchloride In water at 50℃; for 3h; Reagent/catalyst; Temperature;90.3%
7-chloro-1-(4-methylbenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one
193686-76-9

7-chloro-1-(4-methylbenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
Stage #1: 7-chloro-1-(4-methylbenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one With sulfuric acid In water at 0 - 10℃; for 2.5h;
Stage #2: With sodium hydroxide In water		89%
With PPA at 80 - 100℃; for 1.5h; detosylation;81%
With PPA at 100℃;
ethyl 7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate

ethyl 7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
With formic acid at 150℃; for 3h;88.1%
1-allyl-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepine

1-allyl-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepine

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
With 1,3-dimethylbarbituric acid; palladium diacetate; triphenylphosphine In dichloromethane at 35℃; for 8h; Inert atmosphere;88%
methyl 7-chloro-5-oxo-1-p-toluenesulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate

methyl 7-chloro-5-oxo-1-p-toluenesulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
With sulfuric acid at 50℃; for 2h; Temperature;84.6%
Multi-step reaction with 2 steps
1: sulfuric acid / 2 h / 40 °C
2: hydrogenchloride / water / 3 h / 50 °C
View Scheme
4-chlorobenzenesulfonyl chloride
5202-89-1

4-chlorobenzenesulfonyl chloride

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: 85 percent / pyridine / 20 °C
2.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C
3.1: t-BuOK / toluene / 0.5 h / Heating
3.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating
4.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C
View Scheme
5-chloro-2-nitrobenzoic acid
2516-95-2

5-chloro-2-nitrobenzoic acid

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: 100 percent / K2CO3 / acetone / 0.5 h / Heating
2.1: SnCl2*2H2O; conc. HCl / ethanol / 20 °C
3.1: 85 percent / pyridine / 20 °C
4.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C
5.1: t-BuOK / toluene / 0.5 h / Heating
5.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating
6.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C
View Scheme
methyl 5-chloro-2-nitrobenzoate
51282-49-6

methyl 5-chloro-2-nitrobenzoate

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: SnCl2*2H2O; conc. HCl / ethanol / 20 °C
2.1: 85 percent / pyridine / 20 °C
3.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C
4.1: t-BuOK / toluene / 0.5 h / Heating
4.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating
5.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C
View Scheme
N-p-toluenesulfonyl-5-chloro-anthranilic acid methyl ester
247237-38-3

N-p-toluenesulfonyl-5-chloro-anthranilic acid methyl ester

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C
2.1: t-BuOK / toluene / 0.5 h / Heating
2.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating
3.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C
View Scheme
methyl 5-chloro-2-[N-(3-ethoxycarbonyl)propyl-N-p-toluenesulfonyl]aminobenzoate
247237-43-0

methyl 5-chloro-2-[N-(3-ethoxycarbonyl)propyl-N-p-toluenesulfonyl]aminobenzoate

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: t-BuOK / toluene / 0.5 h / Heating
1.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating
2.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C
View Scheme
ethyl 7-chloro-5-oxo-1-p-toluenesulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate

ethyl 7-chloro-5-oxo-1-p-toluenesulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
Stage #1: ethyl 7-chloro-5-oxo-1-p-toluenesulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate With sulfuric acid In water at 75℃; for 2h;
Stage #2: With sodium hydroxide In water pH=7.5 - 8;
Stage #1: ethyl 7-chloro-5-oxo-1-p-toluenesulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate With sulfuric acid; water at 75℃; for 2h;
Stage #2: With sodium hydroxide In water at 20℃; pH=7.5 - 8.0;		160 g
5-chloro-2-(diallylamino)benzaldehyde

5-chloro-2-(diallylamino)benzaldehyde

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 5,5-dimethyl-1,3-cyclohexadiene / 18 h / 175 °C / Sealed tube
2: sulfuric acid / water / 11 h / 90 °C
3: 1,3-dimethylbarbituric acid; palladium diacetate; triphenylphosphine / dichloromethane / 8 h / 35 °C / Inert atmosphere
View Scheme
Multi-step reaction with 4 steps
1.1: 5,5-dimethyl-1,3-cyclohexadiene / 18 h / 175 °C
2.1: sulfuric acid / water / 11 h / 90 °C
3.1: 1,3-dimethylbarbituric acid; palladium diacetate; triphenylphosphine / dichloromethane / 8 h / Inert atmosphere; Reflux
3.2: Cooling with ice
4.1: sodium hydrogencarbonate / water
View Scheme
1-allyl-7-chloro-2,3,4,5-tetrahydro-1H-2,5-epoxybenzo[b]azepine

1-allyl-7-chloro-2,3,4,5-tetrahydro-1H-2,5-epoxybenzo[b]azepine

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sulfuric acid / water / 11 h / 90 °C
2: 1,3-dimethylbarbituric acid; palladium diacetate; triphenylphosphine / dichloromethane / 8 h / 35 °C / Inert atmosphere
View Scheme
Multi-step reaction with 3 steps
1.1: sulfuric acid / water / 11 h / 90 °C
2.1: 1,3-dimethylbarbituric acid; palladium diacetate; triphenylphosphine / dichloromethane / 8 h / Inert atmosphere; Reflux
2.2: Cooling with ice
3.1: sodium hydrogencarbonate / water
View Scheme
5-chloro-2-fluorobenzaldehyde
96515-79-6

5-chloro-2-fluorobenzaldehyde

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: potassium carbonate / water; acetonitrile / 72 h / Reflux
2: 5,5-dimethyl-1,3-cyclohexadiene / 18 h / 175 °C / Sealed tube
3: sulfuric acid / water / 11 h / 90 °C
4: 1,3-dimethylbarbituric acid; palladium diacetate; triphenylphosphine / dichloromethane / 8 h / 35 °C / Inert atmosphere
View Scheme
Multi-step reaction with 5 steps
1.1: potassium carbonate / acetonitrile; water / 60 h / Reflux
2.1: 5,5-dimethyl-1,3-cyclohexadiene / 18 h / 175 °C
3.1: sulfuric acid / water / 11 h / 90 °C
4.1: 1,3-dimethylbarbituric acid; palladium diacetate; triphenylphosphine / dichloromethane / 8 h / Inert atmosphere; Reflux
4.2: Cooling with ice
5.1: sodium hydrogencarbonate / water
View Scheme
7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine hydrochloride

7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine hydrochloride

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

Conditions
ConditionsYield
With sodium hydrogencarbonate In water745 mg
2-methyl-4-nitrobenzoyl chloride
30459-70-2

2-methyl-4-nitrobenzoyl chloride

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

1-(4-nitro-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine
137982-91-3

1-(4-nitro-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
Stage #1: 7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one With magnesium hydroxide In acetonitrile at 10℃; for 0.5h;
Stage #2: 2-methyl-4-nitrobenzoyl chloride In acetonitrile for 5h;		95%
With sodium hydroxide In acetonitrile at 20℃; for 1h;73%
With triethylamine In dichloromethane at 20℃; for 2h; Acylation;32%
carbon monoxide
201230-82-2

carbon monoxide

2-bromo-5-nitrotoluene
7149-70-4

2-bromo-5-nitrotoluene

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

1-(4-nitro-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine
137982-91-3

1-(4-nitro-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
With palladium diacetate; potassium carbonate; triphenylphosphine In water; N,N-dimethyl-formamide at 120℃; under 22502.3 Torr; for 8h; Temperature; Pressure; Autoclave;92.7%
...Expand
2-methoxy-4-nitrobenzoyl chloride
39787-83-2

2-methoxy-4-nitrobenzoyl chloride

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

7-chloro-1-(2-methoxy-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine
247237-91-8

7-chloro-1-(2-methoxy-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
With pyridine Acylation;92%
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

2-bromoethanol
540-51-2

2-bromoethanol

C12H14ClNO2

C12H14ClNO2

Conditions
ConditionsYield
With triethylamine In ethanol for 15h; Reflux;90.4%
3-chloro-4-nitro-benzoic acid chloride
55737-29-6

3-chloro-4-nitro-benzoic acid chloride

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

7-chloro-1-(3-chloro-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine
247237-89-4

7-chloro-1-(3-chloro-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 2h; Acylation;89%
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

1-bromo-3-propanol
627-18-9

1-bromo-3-propanol

C13H16ClNO2

C13H16ClNO2

Conditions
ConditionsYield
With potassium hydrogencarbonate In N,N-dimethyl-formamide for 12h; Reflux;87.9%
carbon monoxide
201230-82-2

carbon monoxide

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

2-bromo-5-(2-methylbenzoylamino)toluene
317374-07-5

2-bromo-5-(2-methylbenzoylamino)toluene

MOP-21826
137973-76-3

MOP-21826

Conditions
ConditionsYield
With 1,8-diazabicyclo[5.4.0]undec-7-ene; triphenylphosphine; palladium diacetate In N,N-dimethyl-formamide at 125℃; for 3h;85%
With 1,8-diazabicyclo[5.4.0]undec-7-ene; palladium diacetate; triphenylphosphine In N,N-dimethyl-formamide at 20 - 125℃; for 3h;85%
...Expand
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

7-chloro-2,3,4,5-tetrahydro-1H-benzo[b]azepine
313673-94-8

7-chloro-2,3,4,5-tetrahydro-1H-benzo[b]azepine

Conditions
ConditionsYield
With hydrazine hydrate; potassium hydroxide In 1,2-dimethoxyethane at 160℃; for 4h;77%
carbon monoxide
201230-82-2

carbon monoxide

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

2-bromo-5-(2-methylbenzoylamino)toluene
317374-07-5

2-bromo-5-(2-methylbenzoylamino)toluene

A

MOP-21826
137973-76-3

MOP-21826

B

2-methyl-4-(2-methylbenzoylamino)benzoic acid
317374-08-6

2-methyl-4-(2-methylbenzoylamino)benzoic acid

Conditions
ConditionsYield
With cesium acetate; 1,8-diazabicyclo[5.4.0]undec-7-ene; triphenylphosphine; palladium diacetate In N,N-dimethyl-formamide Heating;A n/a
B 75%
...Expand
4-nitro-benzoyl chloride
122-04-3

4-nitro-benzoyl chloride

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

7-chloro-1-(4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine
137984-92-0

7-chloro-1-(4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 2h; Acylation;57%
2-chloro-4-nitrobenzoyl chloride
7073-36-1

2-chloro-4-nitrobenzoyl chloride

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

7-chloro-1-(2-chloro-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine
137977-93-6

7-chloro-1-(2-chloro-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 2h; Acylation;57%
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

(±)-7-chloro-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-ol

(±)-7-chloro-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-ol

Conditions
ConditionsYield
With C19H29N4Ru(1+)*C24H20B(1-); potassium hydroxide In isopropyl alcohol at 80℃; for 2h; Inert atmosphere; Schlenk technique;56%
3-methoxy-4-nitrobenzoic acid chloride
67579-92-4

3-methoxy-4-nitrobenzoic acid chloride

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

7-chloro-1-(3-methoxy-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine
137982-83-3

7-chloro-1-(3-methoxy-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 2h; Acylation;31%
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

tolvaptan
150683-30-0

tolvaptan

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C
2: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C
3: 53 percent / Et3N / CH2Cl2 / 1.5 h / 20 °C
4: 30 percent / NaBH4 / methanol / 1 h / 20 °C
View Scheme
Multi-step reaction with 4 steps
1.1: sodium hydrogencarbonate / dichloromethane; water / pH 7 - 8
2.1: tin(ll) chloride / methanol / 16 h / 20 °C
3.1: sodium hydrogencarbonate / dichloromethane / 0 - 5 °C / pH 7 - 8
4.1: sodium tetrahydroborate; methanol / 1 h / 20 °C
4.2: pH 6 - 7
View Scheme
Multi-step reaction with 4 steps
1.1: sodium hydrogencarbonate / water; dichloromethane / 0 - 5 °C / pH 7.0 - 8.0
2.1: tin(IV) chloride / methanol / 16 h / 20 °C
3.1: sodium hydrogencarbonate / water; dichloromethane / 0 - 5 °C / pH 7.0 - 8.0
4.1: sodium tetrahydroborate / methanol / 1 h / 20 °C
4.2: pH 6.0 - 7.0
View Scheme
Multi-step reaction with 4 steps
1: potassium carbonate; triphenylphosphine; palladium diacetate / N,N-dimethyl-formamide; water / 8 h / 120 °C / 22502.3 Torr / Autoclave
2: iron; ammonium chloride / water; methanol / 6 h / 35 - 40 °C
3: pyridine / dichloromethane / 2 h / 0 - 10 °C
4: sodium tetrahydroborate; methanol / 1 h / 15 - 30 °C
View Scheme
Multi-step reaction with 4 steps
1.1: magnesium hydroxide / acetonitrile / 0.5 h / 10 °C
1.2: 5 h
2.1: methanol; tin(II) chloride dihdyrate / 23 h / 10 °C
3.1: magnesium hydroxide / dichloromethane; water / 0.5 h / 10 °C
3.2: 3 h
4.1: sodium tetrahydroborate; methanol / 1 h
View Scheme
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

1-(4-aminobenzoyl)-7-chloro-5-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine
247237-83-8

1-(4-aminobenzoyl)-7-chloro-5-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 57 percent / Et3N / CH2Cl2 / 2 h / 20 °C
2: 99 percent / NaBH4 / methanol / 1 h / 20 °C
3: 71 percent / NaH / dimethylformamide / 1 h / 20 °C
4: 93 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C
View Scheme
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

7-chloro-5-methoxy-1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
247237-79-2

7-chloro-5-methoxy-1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 57 percent / Et3N / CH2Cl2 / 2 h / 20 °C
2: 99 percent / NaBH4 / methanol / 1 h / 20 °C
3: 71 percent / NaH / dimethylformamide / 1 h / 20 °C
View Scheme
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

1-(4-aminobenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine
137984-95-3

1-(4-aminobenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 57 percent / Et3N / CH2Cl2 / 2 h / 20 °C
2: 66 percent / conc. HCl; H2 / PtO2 / acetic acid / 760 Torr
View Scheme
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

7-chloro-5-hydroxy-1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
247237-78-1

7-chloro-5-hydroxy-1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 57 percent / Et3N / CH2Cl2 / 2 h / 20 °C
2: 99 percent / NaBH4 / methanol / 1 h / 20 °C
View Scheme
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine
137977-97-0

1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C
2: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: sodium hydrogencarbonate / dichloromethane; water / pH 7 - 8
2: tin(ll) chloride / methanol / 16 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: sodium hydrogencarbonate / water; dichloromethane / 0 - 5 °C / pH 7.0 - 8.0
2: tin(IV) chloride / methanol / 16 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: potassium carbonate; triphenylphosphine; palladium diacetate / N,N-dimethyl-formamide; water / 8 h / 120 °C / 22502.3 Torr / Autoclave
2: iron; ammonium chloride / water; methanol / 6 h / 35 - 40 °C
View Scheme
Multi-step reaction with 2 steps
1.1: magnesium hydroxide / acetonitrile / 0.5 h / 10 °C
1.2: 5 h
2.1: methanol; tin(II) chloride dihdyrate / 23 h / 10 °C
View Scheme
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

1-(4-amino-3-chlorobenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine
247237-93-0

1-(4-amino-3-chlorobenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 89 percent / Et3N / CH2Cl2 / 2 h / 20 °C
2: 86 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C
View Scheme
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

1-(4-amino-2-methoxybenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine
137976-75-1

1-(4-amino-2-methoxybenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 92 percent / pyridine
2: 89 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C
View Scheme
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

1-(4-amino-3-methoxybenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine
137982-87-7

1-(4-amino-3-methoxybenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 31 percent / Et3N / CH2Cl2 / 2 h / 20 °C
2: 83 percent / conc. HCl; H2 / PtO2 / acetic acid / 760 Torr
View Scheme

7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one Specification

The CAS register number of 7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one is 160129-45-3. It also can be called as 5H-1-Benzazepin-5-one,7-chloro-1,2,3,4-tetrahydro- and the systematic name about this chemical is 7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one. The molecular formula about this chemical is C10H10ClNO and the molecular weight is 195.65.

Physical properties about 7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one are: (1)ACD/LogP: 3.85; (2)ACD/LogD (pH 5.5): 3.85; (3)ACD/LogD (pH 7.4): 3.85; (4)ACD/BCF (pH 5.5): 493.5; (5)ACD/BCF (pH 7.4): 493.85; (6)ACD/KOC (pH 5.5): 2946.92; (7)ACD/KOC (pH 7.4): 2949.02; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Polar Surface Area: 29.1Å2; (11)Index of Refraction: 1.562; (12)Molar Refractivity: 51.41 cm3; (13)Molar Volume: 158.4 cm3; (14)Polarizability: 20.38x10-24cm3; (15)Surface Tension: 41.8 dyne/cm; (16)Enthalpy of Vaporization: 60.18 kJ/mol; (17)Boiling Point: 356.5 °C at 760 mmHg; (18)Vapour Pressure: 2.9E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc2NCCCC(=O)c2c1
(2)InChI: InChI=1/C10H10ClNO/c11-7-3-4-9-8(6-7)10(13)2-1-5-12-9/h3-4,6,12H,1-2,5H2
(3)InChIKey: AHESNFIUAHTYGS-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C10H10ClNO/c11-7-3-4-9-8(6-7)10(13)2-1-5-12-9/h3-4,6,12H,1-2,5H2
(5)Std. InChIKey: AHESNFIUAHTYGS-UHFFFAOYSA-N

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