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CAS No.: | 886364-33-6 |
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Name: | 4-BOC-7-CHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE |
Molecular Structure: | |
Formula: | C14H19ClN2O2 |
Molecular Weight: | 282.77 |
Synonyms: | tert-Butyl 7-chloro-1,2,3,5-tetrahydro-4H-1,4-benzodiazepine-4-carboxylate;7-Chloro-1,2,3,5-tetrahydro-benzo[e][1,4]diazepine-4-carboxylic acid tert-butyl ester; |
Density: | 1.177 g/cm3 |
Boiling Point: | 408.3 °C at 760 mmHg |
Flash Point: | 200.7 °C |
PSA: | 41.57000 |
LogP: | 3.57850 |
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This chemical is called 4H-1,4-Benzodiazepine-4-carboxylic acid, 7-chloro-1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester, and it can also be named as 4-Boc-7-Chloro-2,3,4,5-tetrahydro-1H-benzo[e][1,4]. With the molecular formula of C14H19ClN2O2, its molecular weight is 282.77. The CAS registry number of this chemical is 886364-33-6.
Other characteristics of the 4H-1,4-Benzodiazepine-4-carboxylic acid, 7-chloro-1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester can be summarised as followings: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.79; (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: 200.7 °C; (16)Enthalpy of Vaporization: 66.03 kJ/mol; (17)Boiling Point: 408.3 °C at 760 mmHg; (18)Vapour Pressure: 7.09E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: CC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2NCC1
2.InChI: InChI=1/C14H19ClN2O2/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: SVDLJDXSVLNEGB-UHFFFAOYAP