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

Name
4-BOC-7-METHYL-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE
EINECS
CAS No. 886364-42-7
Density 1.072 g/cm³
Solubility
Melting Point
Formula C₁₅H₂₂N₂O₂
Boiling Point 391.6 °C at 760 mmHg
Molecular Weight 262.34738
Flash Point 190.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4H-1,4-Benzodiazepine-4-carboxylic acid, 1,2,3,5-tetrahydro-7-methyl-, 1,1-dimethylethyl ester
PSA 41.57000
LogP 3.23350

4-Boc-7-Methyl-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-methyl-, 1,1-dimethylethyl ester, and its systematic name is tert-butyl 7-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate. With the molecular formula of C₁₅H₂₂N₂O₂, its molecular weight is 262.34738. The CAS registry number of this chemical is 886364-42-7.

Other characteristics of the 4H-1,4-Benzodiazepine-4-carboxylic acid, 1,2,3,5-tetrahydro-7-methyl-, 1,1-dimethylethyl ester can be summarised as followings: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 2.47 ; (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: 1.525; (10)Molar Refractivity: 74.98 cm³; (11)Molar Volume: 244.5 cm³; (12)Polarizability: 29.72×10^-24cm³; (13)Surface Tension: 38 dyne/cm; (14)Density: 1.072 g/cm³; (15)Flash Point: 190.6 °C; (16)Enthalpy of Vaporization: 64.12 kJ/mol; (17)Boiling Point: 391.6 °C at 760 mmHg; (18)Vapour Pressure: 2.44E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: CC(C)(C)OC(=O)N1Cc2cc(C)ccc2NCC1
2.InChI: InChI=1/C15H22N2O2/c1-11-5-6-13-12(9-11)10-17(8-7-16-13)14(18)19-15(2,3)4/h5-6,9,16H,7-8,10H2,1-4H3
3.InChIKey: KWCCHKFPRQBBFJ-UHFFFAOYAF

Product Name

4-BOC-7-METHYL-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE

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

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