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886364-36-9

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Basic Information
CAS No.: 886364-36-9
Name: 4-BOC-7-FLUORO-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE
Molecular Structure:
Molecular Structure of 886364-36-9 (4-BOC-7-FLUORO-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE)
Formula: C14H19FN2O2
Molecular Weight: 266.31
Synonyms: 4H-1,4-Benzodiazepine-4-carboxylic acid, 7-fluoro-1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester;tert-Butyl 7-fluoro-1,2,3,5-tetrahydro-4H-1,4-benzodiazepine-4-carboxylate
Density: 1.145 g/cm3
Boiling Point: 378.1 °C at 760 mmHg
Flash Point: 182.5 °C
PSA: 41.57000
LogP: 3.06420
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Specification

This chemical is called 4H-1,4-Benzodiazepine-4-carboxylic acid, 7-fluoro-1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester, and its systematic name is tert-butyl 7-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate. With the molecular formula of C14H19FN2O2, its molecular weight is 266.31. The CAS registry number of this chemical is 886364-36-9.

Other characteristics of the 4H-1,4-Benzodiazepine-4-carboxylic acid, 7-fluoro-1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester can be summarised as followings: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.46 ; (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: 1.515; (10)Molar Refractivity: 70.15 cm3; (11)Molar Volume: 232.4 cm3; (12)Polarizability: 27.8×10-24cm3; (13)Surface Tension: 37.8 dyne/cm; (14)Density: 1.145 g/cm3; (15)Flash Point: 182.5 °C; (16)Enthalpy of Vaporization: 62.6 kJ/mol; (17)Boiling Point: 378.1 °C at 760 mmHg; (18)Vapour Pressure: 6.44E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: CC(C)(C)OC(=O)N1Cc2cc(F)ccc2NCC1
2.InChI: InChI=1/C14H19FN2O2/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: XOWTYCCSUQXXJG-UHFFFAOYAO