Product Name

  • Name

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

  • EINECS 1592732-453-0
  • CAS No. 137977-97-0
  • Article Data12
  • CAS DataBase
  • Density 1.32 g/cm3
  • Solubility
  • Melting Point
  • Formula C18H17ClN2O2
  • Boiling Point 565.435 °C at 760 mmHg
  • Molecular Weight 328.798
  • Flash Point 295.765 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 137977-97-0 (1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one)
  • Hazard Symbols
  • Synonyms 1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one;1-(4-Amino-2-methylbenzoyl)-7-chloro-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one;1-(4-amino-2-methylbenzoyl)-7-chloro-2,3,4-trihydro-1H-benzo[b]azepin-5(2H)-one;5H-1-Benzazepin-5-one,1-(4-amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro;1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine;
  • PSA 63.40000
  • LogP 4.50010

Synthetic route

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

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
With indium(III) chloride; palladium on activated carbon; hydrogen In methanol at 30℃; under 2250.23 Torr; for 6h; Autoclave; Industrial scale; Green chemistry;97.5%
With ammonium sulfate; sulfuric acid; iron In ethanol at 60℃; for 5h; Reagent/catalyst; Solvent; Time;95.6%
With iron; ammonium chloride In methanol; water at 35 - 40℃; for 6h;90.9%
4-chlorobenzenesulfonyl chloride
5202-89-1

4-chlorobenzenesulfonyl chloride

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 6 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
5.1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C
6.1: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C
View Scheme
Multi-step reaction with 5 steps
1: sodium carbonate / acetonitrile / 5 h / 80 °C
2: N-ethyl-N,N-diisopropylamine / dichloromethane / 4 h / 20 °C
3: potassium tert-butylate / toluene / 1 h / 120 °C
4: acetic acid; hydrogenchloride / water / 6 h / 100 °C
5: hydrogenchloride; tin(II) chloride dihdyrate / ethanol / 4 h / 20 °C
View Scheme
5-chloro-2-nitrobenzoic acid
2516-95-2

5-chloro-2-nitrobenzoic acid

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 8 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
7.1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C
8.1: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C
View Scheme
2-methyl-4-nitrobenzoyl chloride
30459-70-2

2-methyl-4-nitrobenzoyl chloride

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
1.1: 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
2-methyl-4-nitrobenzoic acid
1975-51-5

2-methyl-4-nitrobenzoic acid

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 3 steps
1: SOCl2
2: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C
3: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C
View Scheme
methyl 5-chloro-2-nitrobenzoate
51282-49-6

methyl 5-chloro-2-nitrobenzoate

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 7 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
6.1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C
7.1: 39 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-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
N-p-toluenesulfonyl-5-chloro-anthranilic acid methyl ester
247237-38-3

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

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 5 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
4.1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C
5.1: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C
View Scheme
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

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 3 steps
1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C
2: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C
3: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °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

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 4 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
3.1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C
4.1: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C
View Scheme
C13H16ClNO4

C13H16ClNO4

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 4 steps
1: N-ethyl-N,N-diisopropylamine / dichloromethane / 4 h / 20 °C
2: potassium tert-butylate / toluene / 1 h / 120 °C
3: acetic acid; hydrogenchloride / water / 6 h / 100 °C
4: hydrogenchloride; tin(II) chloride dihdyrate / ethanol / 4 h / 20 °C
View Scheme
C21H21ClN2O7

C21H21ClN2O7

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 3 steps
1: potassium tert-butylate / toluene / 1 h / 120 °C
2: acetic acid; hydrogenchloride / water / 6 h / 100 °C
3: hydrogenchloride; tin(II) chloride dihdyrate / ethanol / 4 h / 20 °C
View Scheme
C20H17ClN2O6

C20H17ClN2O6

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: acetic acid; hydrogenchloride / water / 6 h / 100 °C
2: hydrogenchloride; tin(II) chloride dihdyrate / ethanol / 4 h / 20 °C
View Scheme
C18H16Cl2N2O4

C18H16Cl2N2O4

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: dichloromethane / 4.5 h / 20 °C / Reflux
2: hydrogenchloride; tin(II) chloride dihdyrate / water; ethanol / 3 h / 20 °C
View Scheme
4-chloro-aniline
106-47-8

4-chloro-aniline

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 6 steps
1: sodium carbonate / acetonitrile / 4 h / 80 °C
2: triethylamine / dichloromethane / 3 h / 20 °C
3: sodium hydroxide / 1.5 h / 50 °C
4: thionyl chloride / dichloromethane / 2 h / 20 °C / Reflux
5: dichloromethane / 4.5 h / 20 °C / Reflux
6: hydrogenchloride; tin(II) chloride dihdyrate / water; ethanol / 3 h / 20 °C
View Scheme
ethyl 4-(4-chlorophenylamino)butanoate

ethyl 4-(4-chlorophenylamino)butanoate

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 5 steps
1: triethylamine / dichloromethane / 3 h / 20 °C
2: sodium hydroxide / 1.5 h / 50 °C
3: thionyl chloride / dichloromethane / 2 h / 20 °C / Reflux
4: dichloromethane / 4.5 h / 20 °C / Reflux
5: hydrogenchloride; tin(II) chloride dihdyrate / water; ethanol / 3 h / 20 °C
View Scheme
C20H21ClN2O5

C20H21ClN2O5

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 4 steps
1: sodium hydroxide / 1.5 h / 50 °C
2: thionyl chloride / dichloromethane / 2 h / 20 °C / Reflux
3: dichloromethane / 4.5 h / 20 °C / Reflux
4: hydrogenchloride; tin(II) chloride dihdyrate / water; ethanol / 3 h / 20 °C
View Scheme
C18H17ClN2O5

C18H17ClN2O5

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 3 steps
1: thionyl chloride / dichloromethane / 2 h / 20 °C / Reflux
2: dichloromethane / 4.5 h / 20 °C / Reflux
3: hydrogenchloride; tin(II) chloride dihdyrate / water; ethanol / 3 h / 20 °C
View Scheme
2-bromo-5-nitrotoluene
7149-70-4

2-bromo-5-nitrotoluene

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: 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
ortho-toluoyl chloride
933-88-0

ortho-toluoyl chloride

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

MOP-21826
137973-76-3

MOP-21826

Conditions
ConditionsYield
Stage #1: 1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine With magnesium hydroxide In dichloromethane; water at 10℃; for 0.5h;
Stage #2: ortho-toluoyl chloride In dichloromethane; water for 3h;		96%
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h; Reagent/catalyst;90.6%
With triethylamine In dichloromethane at 20℃; for 2.25h; Reagent/catalyst;88%
2,3,4,5-tetradeuterio-6-(trideuteriomethyl)benzoic acid
207742-73-2

2,3,4,5-tetradeuterio-6-(trideuteriomethyl)benzoic acid

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

N-{4-(7-chloro-5-oxo-2,3,4-trihydro-1H-benzo[b]azepine-1-carbonyl)-3-methylphenyl}-3,4,5,6-tetradeutero-2-trideutero methylbenzamide
1296212-29-7

N-{4-(7-chloro-5-oxo-2,3,4-trihydro-1H-benzo[b]azepine-1-carbonyl)-3-methylphenyl}-3,4,5,6-tetradeutero-2-trideutero methylbenzamide

Conditions
ConditionsYield
With triethylamine; HATU In N,N-dimethyl-formamide at 65℃; for 4h; Inert atmosphere;94%
toluene-4-sulfonic acid
104-15-4

toluene-4-sulfonic acid

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

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

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

Conditions
ConditionsYield
In acetonitrile at 20℃; for 1h;94%
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

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

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

Conditions
ConditionsYield
With hydrogenchloride In diethyl ether; water; acetone Cooling with ice;92%
oxalic acid
144-62-7

oxalic acid

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

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

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

Conditions
ConditionsYield
In ethanol; di-isopropyl ether Cooling with ice;89.7%
acetic acid
64-19-7

acetic acid

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

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

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

Conditions
ConditionsYield
In ethanol; di-isopropyl ether Cooling with ice;87.3%
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

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

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

Conditions
ConditionsYield
With sulfuric acid In ethanol; di-isopropyl ether Cooling with ice;85.7%
ethanesulfonic acid
594-45-6

ethanesulfonic acid

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

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

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

Conditions
ConditionsYield
In acetonitrile at 20℃; for 1h;84%
benzenesulfonic acid
98-11-3

benzenesulfonic acid

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

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

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

Conditions
ConditionsYield
In acetonitrile at 20℃; for 1h;84%
methanesulfonic acid
75-75-2

methanesulfonic acid

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

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

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

Conditions
ConditionsYield
In acetonitrile at 20℃; for 1h;81%
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

tolvaptan
150683-30-0

tolvaptan

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 53 percent / Et3N / CH2Cl2 / 1.5 h / 20 °C
2: 30 percent / NaBH4 / methanol / 1 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1.1: sodium hydrogencarbonate / water; dichloromethane / 0 - 5 °C / pH 7.0 - 8.0
2.1: sodium tetrahydroborate / methanol / 1 h / 20 °C
2.2: pH 6.0 - 7.0
View Scheme

1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one Specification

With the CAS registry number 137977-97-0, the systematic name of 1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one is 1-(4-amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one. The product's category is Pharmaceutical Intermediates. In addition, its molecular formula is C18H17ClN2O2 and molecular weight is 328.79.

The other characteristics of 1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one can be summarized as: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 117.43; (6)ACD/BCF (pH 7.4): 117.5; (7)ACD/KOC (pH 5.5): 1054.57; (8)ACD/KOC (pH 7.4): 1055.19; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 63.4 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 90.33 cm3; (15)Molar Volume: 249 cm3; (16)Polarizability: 35.81×10-24cm3; (17)Surface Tension: 57.7 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 295.8 °C; (20)Enthalpy of Vaporization: 84.93 kJ/mol; (21)Boiling Point: 565.4 °C at 760 mmHg; (22)Vapour Pressure: 8.32E-13 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Nc1ccc(c(C)c1)C(=O)N3CCCC(=O)c2cc(Cl)ccc23
(2)InChI: InChI=1/C18H17ClN2O2/c1-11-9-13(20)5-6-14(11)18(23)21-8-2-3-17(22)15-10-12(19)4-7-16(15)21/h4-7,9-10H,2-3,8,20H2,1H3
(3)InChIKey: FLJCJPKXJWRZJB-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C18H17ClN2O2/c1-11-9-13(20)5-6-14(11)18(23)21-8-2-3-17(22)15-10-12(19)4-7-16(15)21/h4-7,9-10H,2-3,8,20H2,1H3
(5)Std. InChIKey: FLJCJPKXJWRZJB-UHFFFAOYSA-N

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