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| Name |
4-Boc-7-Bromo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine |
EINECS | N/A |
| CAS No. | 886364-30-3 | Density | 1.338 g/cm3 |
| PSA | 41.57000 | LogP | 3.68760 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C14H19BrN2O2 | Boiling Point | 420 °C at 760 mmHg |
| Molecular Weight | 327.221 | Flash Point | 207.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4H-1,4-Benzodiazepine-4-carboxylic acid, 7-bromo-1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester;tert-Butyl 7-bromo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepine-4-carboxylate;7-Bromo-1,2,3,5-tetrahydro-benzo[e][1,4]diazepine-4-carboxylic acid tert-butyl ester; |
4-Boc-7-Bromo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine Specification
This chemical is called 4-Boc-7-Bromo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine, and its systematic name is tert-butyl 7-bromo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate. With the molecular formula of C14H19BrN2O2, its molecular weight is 327.22. The CAS registry number of this chemical is 886364-30-3.
Other characteristics of the 4-Boc-7-Bromo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine can be summarised as followings: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 3.18; (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: 1.549; (10)Molar Refractivity: 77.84 cm3; (11)Molar Volume: 244.4 cm3; (12)Polarizability: 30.86×10-24cm3; (13)Surface Tension: 41.4 dyne/cm; (14)Density: 1.338 g/cm3; (15)Flash Point: 207.8 °C; (16)Enthalpy of Vaporization: 67.38 kJ/mol; (17)Boiling Point: 420 °C at 760 mmHg; (18)Vapour Pressure: 2.91E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: CC(C)(C)OC(=O)N1Cc2cc(Br)ccc2NCC1
2.InChI: InChI=1/C14H19BrN2O2/c1-14(2,3)19-13(18)17-7-6-16-12-5-4-11(15)8-10(12)9-17/h4-5,8,16H,6-7,9H2,1-3H3
3.InChIKey: XTVVPYZXTUZWFG-UHFFFAOYAJ
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