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| CAS No.: | 886364-21-2 |
|---|---|
| Name: | 4-BOC-9-CHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE |
| Molecular Structure: | |
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| Formula: | C14H19ClN2O2 |
| Molecular Weight: | 282.77 |
| Synonyms: | tert-butyl 9-chloranyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate |
| Density: | 1.177 g/cm3 |
| Boiling Point: | 404.2 °C at 760 mmHg |
| Flash Point: | 198.3 °C |
| PSA: | 41.57000 |
| LogP: | 3.57850 |
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- 911112-05-55-Iodo-3-(trifluoromethyl)-2-pyridinamine
- 886364-50-71-(5-Bromo-2-pyridinyl)-2,2,2-trifluoroethanone
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- Total:30 Page 1 of 1 1
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Specification
This chemical is called 4H-1,4-Benzodiazepine-4-carboxylic acid, 9-chloro-1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester, and its systematic name is tert-Butyl 9-chloro-1,2,3,5-tetrahydro-4H-1,4-benzodiazepine-4-carboxylate. With the molecular formula of C14H19ClN2O2, its molecular weight is 282.77. The CAS registry number of this chemical is 886364-21-2.
Other characteristics of the 4H-1,4-Benzodiazepine-4-carboxylic acid, 9-chloro-1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester can be summarised as followings: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.52; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 41.57 Å2; (9)Index of Refraction: 1.537; (10)Molar Refractivity: 75.05 cm3; (11)Molar Volume: 240.2 cm3; (12)Polarizability: 29.75×10-24cm3; (13)Surface Tension: 40.5 dyne/cm; (14)Density: 1.177 g/cm3; (15)Flash Point: 198.3 °C; (16)Enthalpy of Vaporization: 65.57 kJ/mol; (17)Boiling Point: 404.2 °C at 760 mmHg; (18)Vapour Pressure: 9.58E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: CC(C)(C)OC(=O)N1Cc2cccc(Cl)c2NCC1
2.InChI: InChI=1/C14H19ClN2O2/c1-14(2,3)19-13(18)17-8-7-16-12-10(9-17)5-4-6-11(12)15/h4-6,16H,7-9H2,1-3H3
3.InChIKey: XPGXXZIVCQFUTG-UHFFFAOYAX