Product Name

  • Name

    (1S,9R)-tert-butyl 9-(1,3-dioxoisoindolin-2-yl)-10-oxooctahydro-1H-pyridazino[1,2-a][1,2]diazepine-1

  • EINECS
  • CAS No. 106927-97-3
  • Article Data2
  • CAS DataBase
  • Density 1.337 g/cm3
  • Solubility
  • Melting Point
  • Formula C22H27N3O5
  • Boiling Point 538.028 °C at 760 mmHg
  • Molecular Weight 413.473
  • Flash Point 279.189 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 106927-97-3 ((1S,9R)-tert-butyl 9-(1,3-dioxoisoindolin-2-yl)-10-oxooctahydro-1H-pyridazino[1,2-a][1,2]diazepine-1)
  • Hazard Symbols
  • Synonyms (1S,9R)-tert-butyl 9-(1,3-dioxoisoindolin-2-yl)-10-oxooctahydro-1H-pyridazino[1,2-a][1,2]diazepine-1;(1S,9R)-tert-butyl 9-(1,3-dioxoisoindolin-2-yl)-10-oxooctahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylate;(1S,9S)-tert-butyl 9-(1,3-dioxoisoindolin-2-yl)-10-oxooctahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylate;(1S,9S)-9-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)octahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid tert-butyl ester
  • PSA 87.23000
  • LogP 1.80840

Synthetic route

(1S,9S)-t-butyl 1,2,3,4,7,8,9,10-octahydro-6,10-dioxo-9-phthalimidopyridazino<1,2-a><1,2>diazepine-1-carboxylate
106928-72-7

(1S,9S)-t-butyl 1,2,3,4,7,8,9,10-octahydro-6,10-dioxo-9-phthalimidopyridazino<1,2-a><1,2>diazepine-1-carboxylate

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
106927-97-3

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate

Conditions
ConditionsYield
With borane-THF In tetrahydrofuran for 3h; Ambient temperature;90%
With borane-THF In tetrahydrofuran at 0 - 5℃; for 3h; Inert atmosphere;
(S)-4-Chlorocarbonyl-4-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-butyric acid benzyl ester
88767-16-2

(S)-4-Chlorocarbonyl-4-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-butyric acid benzyl ester

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
106927-97-3

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: NaHCO3 / toluene; H2O / 17 h / Ambient temperature
2: H2 / 5percent Pd-C / dimethylformamide / 18 h
3: SOCl2 / CH2Cl2 / 4 h / Ambient temperature
4: 90 percent / 1M borane in THF / tetrahydrofuran / 3 h / Ambient temperature
View Scheme
(S,S)-5-(6-(tert-butoxycarbonyl)tetrahydropyridazin-1(2H)-yl)-4-(1,3-dioxoisoindolin-2-yl)-5-oxopentanoic acid
88767-18-4

(S,S)-5-(6-(tert-butoxycarbonyl)tetrahydropyridazin-1(2H)-yl)-4-(1,3-dioxoisoindolin-2-yl)-5-oxopentanoic acid

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
106927-97-3

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: SOCl2 / CH2Cl2 / 4 h / Ambient temperature
2: 90 percent / 1M borane in THF / tetrahydrofuran / 3 h / Ambient temperature
View Scheme
Multi-step reaction with 2 steps
1: thionyl chloride / dichloromethane / 3 h / 10 - 15 °C / Inert atmosphere
2: borane-THF / tetrahydrofuran / 3 h / 0 - 5 °C / Inert atmosphere
View Scheme
(S)-2-[(S)-4-Benzyloxycarbonyl-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-butyryl]-tetrahydro-pyridazine-1,3-dicarboxylic acid 1-benzyl ester 3-tert-butyl ester
106860-13-3

(S)-2-[(S)-4-Benzyloxycarbonyl-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-butyryl]-tetrahydro-pyridazine-1,3-dicarboxylic acid 1-benzyl ester 3-tert-butyl ester

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
106927-97-3

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: H2 / 5percent Pd-C / dimethylformamide / 18 h
2: SOCl2 / CH2Cl2 / 4 h / Ambient temperature
3: 90 percent / 1M borane in THF / tetrahydrofuran / 3 h / Ambient temperature
View Scheme
(3S)-N1-benzyloxycarbonyl-piperazic acid tert-butyl ester
72064-51-8

(3S)-N1-benzyloxycarbonyl-piperazic acid tert-butyl ester

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
106927-97-3

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: NaHCO3 / toluene; H2O / 17 h / Ambient temperature
2: H2 / 5percent Pd-C / dimethylformamide / 18 h
3: SOCl2 / CH2Cl2 / 4 h / Ambient temperature
4: 90 percent / 1M borane in THF / tetrahydrofuran / 3 h / Ambient temperature
View Scheme
(2S)-4-benzyloxicarbonyl-2-phthalimidobutanoic acid
88784-33-2

(2S)-4-benzyloxicarbonyl-2-phthalimidobutanoic acid

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
106927-97-3

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: SOCl2 / toluene
2: NaHCO3 / toluene; H2O / 17 h / Ambient temperature
3: H2 / 5percent Pd-C / dimethylformamide / 18 h
4: SOCl2 / CH2Cl2 / 4 h / Ambient temperature
5: 90 percent / 1M borane in THF / tetrahydrofuran / 3 h / Ambient temperature
View Scheme
5-(2-((benzyloxy)carbonyl)-6-(tert-butoxycarbonyl)tetrahydropyridazin-1(2H)-yl)-4-(1,3-dioxoisoindolin-2-yl)-5-oxopentanoic acid

5-(2-((benzyloxy)carbonyl)-6-(tert-butoxycarbonyl)tetrahydropyridazin-1(2H)-yl)-4-(1,3-dioxoisoindolin-2-yl)-5-oxopentanoic acid

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
106927-97-3

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hydrogen / palladium 10% on activated carbon / water; methanol / 3 h / 30 - 35 °C / 5149.01 - 5516.79 Torr / Autoclave
2: thionyl chloride / dichloromethane / 3 h / 10 - 15 °C / Inert atmosphere
3: borane-THF / tetrahydrofuran / 3 h / 0 - 5 °C / Inert atmosphere
View Scheme
(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
106927-97-3

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate

9-amino-octahydro-10-oxo-6H-pyridazo[1,2-a][1,2]diazepine-1-(S)carboxylic acid t-butyl ester
106860-20-2

9-amino-octahydro-10-oxo-6H-pyridazo[1,2-a][1,2]diazepine-1-(S)carboxylic acid t-butyl ester

Conditions
ConditionsYield
With hydrazine hydrate In ethanol for 1h; Ambient temperature;
With hydrazine hydrate In ethanol at 25 - 30℃; Inert atmosphere;
(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
106927-97-3

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate

cilazapril
88768-40-5

cilazapril

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hydrazine hydrate / ethanol / 1 h / Ambient temperature
2: 10percent aq. Na2CO3 / CH2Cl2 / 5 h / Ambient temperature
3: 91 percent / HCl / CH2Cl2 / 16 h / Ambient temperature
View Scheme
Multi-step reaction with 3 steps
1.1: hydrazine hydrate / ethanol / 25 - 30 °C / Inert atmosphere
2.1: 4-methyl-morpholine / toluene / 25 - 80 °C
3.1: hydrogenchloride / dichloromethane / 7 h / -5 - 0 °C
3.2: pH 4.4 - 4.5
View Scheme
(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
106927-97-3

(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate

(1S,9S)-t-butyl 9-<(1S)-ethoxycarbonyl-3-phenylpropylamino>octahydro-10-oxo-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
106860-19-9

(1S,9S)-t-butyl 9-<(1S)-ethoxycarbonyl-3-phenylpropylamino>octahydro-10-oxo-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: hydrazine hydrate / ethanol / 1 h / Ambient temperature
2: 10percent aq. Na2CO3 / CH2Cl2 / 5 h / Ambient temperature
View Scheme
Multi-step reaction with 2 steps
1: hydrazine hydrate / ethanol / 25 - 30 °C / Inert atmosphere
2: 4-methyl-morpholine / toluene / 25 - 80 °C
View Scheme

(1S,9S)-9-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)octahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid tert-butyl ester Specification

This chemical is called (1S,9R)-tert-Butyl 9-(1,3-dioxoisoindolin-2-yl)-10-oxooctahydro-1H-pyridazino[1,2-a][1,2]diazepine-1, and its systematic name is tert-butyl (4S,7R)-7-(1,3-dioxoisoindolin-2-yl)-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate . With the molecular formula of , its molecular weight is 413.47. The CAS registry number of this chemical is 106927-97-3.

Other characteristics of the (1S,9R)-tert-Butyl 9-(1,3-dioxoisoindolin-2-yl)-10-oxooctahydro-1H-pyridazino[1,2-a][1,2]diazepine-1 can be summarised as followings: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.41; (4)ACD/LogD (pH 7.4): 1.41; (5)ACD/BCF (pH 5.5): 6.938; (6)ACD/BCF (pH 7.4): 6.941; (7)ACD/KOC (pH 5.5): 139.224; (8)ACD/KOC (pH 7.4): 139.285; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 87.23 Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 108.523 cm3; (15)Molar Volume: 309.231 cm3; (16)Polarizability: 43.022×10-24cm3; (17)Surface Tension: 61.708 dyne/cm; (18)Density: 1.337 g/cm3; (19)Flash Point: 279.189 °C; (20)Enthalpy of Vaporization: 81.509 kJ/mol; (21)Boiling Point: 538.028 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: CC(C)(C)OC(=O)[C@@H]1CCCN2N1C(=O)[C@@H](CCC2)N3C(=O)c4ccccc4C3=O
2.InChI: InChI=1/C22H27N3O5/c1-22(2,3)30-21(29)17-11-7-13-23-12-6-10-16(20(28)25(17)23)24-18(26)14-8-4-5-9-15(14)19(24)27/h4-5,8-9,16-17H,6-7,10-13H2,1-3H3/t16-,17+/m1/s1
3.InChIKey: FARFFIGGGRCEFT-SJORKVTEBJ

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