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Name |
(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 |
EINECS | N/A |
CAS No. | 106927-97-3 | Density | 1.337 g/cm3 |
PSA | 87.23000 | LogP | 1.80840 |
Solubility | N/A | Melting Point |
N/A |
Formula | C22H27N3O5 | Boiling Point | 538.028 °C at 760 mmHg |
Molecular Weight | 413.473 | Flash Point | 279.189 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
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 |
Article Data | 2 |
(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
Conditions | Yield |
---|---|
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
(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
Conditions | Yield |
---|---|
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
(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
Conditions | Yield |
---|---|
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
(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
Conditions | Yield |
---|---|
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
(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
Conditions | Yield |
---|---|
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
(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
Conditions | Yield |
---|---|
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 |
(1S,9S)-t-butyl octahydro-10-oxo-9-phthalimido-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
Conditions | Yield |
---|---|
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
9-amino-octahydro-10-oxo-6H-pyridazo[1,2-a][1,2]diazepine-1-(S)carboxylic acid t-butyl ester
Conditions | Yield |
---|---|
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
cilazapril
Conditions | Yield |
---|---|
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
(1S,9S)-t-butyl 9-<(1S)-ethoxycarbonyl-3-phenylpropylamino>octahydro-10-oxo-6H-pyridazino<1,2-a><1,2>diazepine-1-carboxylate
Conditions | Yield |
---|---|
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 |
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