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4-Boc-7-Hydroxy-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine

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Name

4-Boc-7-Hydroxy-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine

EINECS N/A
CAS No. 886364-39-2 Density 1.165 g/cm3
PSA 61.80000 LogP 2.63070
Solubility N/A Melting Point N/A
Formula C14H20N2O3 Boiling Point 439.7 °C at 760 mmHg
Molecular Weight 264.3202 Flash Point 219.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 886364-39-2 (4-BOC-7-HYDROXY-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE) Hazard Symbols N/A
Synonyms

4H-1,4-Benzodiazepine-4-carboxylic acid, 1,2,3,5-tetrahydro-7-hydroxy-, 1,1-dimethylethyl ester

 

4-Boc-7-Hydroxy-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine Specification

This chemical is called 4H-1,4-Benzodiazepine-4-carboxylic acid, 1,2,3,5-tetrahydro-7-hydroxy-, 1,1-dimethylethyl ester, and its systematic name is tert-butyl 7-hydroxy-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate. With the molecular formula of C14H20N2O3, its molecular weight is 264.3202. The CAS registry number of this chemical is 886364-39-2.

Other characteristics of the 4H-1,4-Benzodiazepine-4-carboxylic acid, 1,2,3,5-tetrahydro-7-hydroxy-, 1,1-dimethylethyl ester can be summarised as followings: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.26 ; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 61.8 Å2; (9)Index of Refraction: 1.548; (10)Molar Refractivity: 72.03 cm3; (11)Molar Volume: 226.7 cm3; (12)Polarizability: 28.55×10-24cm3; (13)Surface Tension: 44.1 dyne/cm; (14)Density: 1.165 g/cm3; (15)Flash Point: 219.7 °C; (16)Enthalpy of Vaporization: 72.36 kJ/mol; (17)Boiling Point: 439.7 °C at 760 mmHg; (18)Vapour Pressure: 2.42E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: CC(C)(C)OC(=O)N1Cc2cc(O)ccc2NCC1
2.InChI: InChI=1/C14H20N2O3/c1-14(2,3)19-13(18)16-7-6-15-12-5-4-11(17)8-10(12)9-16/h4-5,8,15,17H,6-7,9H2,1-3H3
3.InChIKey: FYILRTSVQZCYTE-UHFFFAOYAA

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