-
Name
4-BOC-7,8-DIMETHOXY-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE
- EINECS
- CAS No. 886364-26-7
- Density 1.116 g/cm3
- Solubility
- Melting Point
- Formula C16H24N2O4
- Boiling Point 437.7 °C at 760 mmHg
- Molecular Weight 308.37
- Flash Point 218.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 4H-1,4-Benzodiazepine-4-carboxylic acid, 1,2,3,5-tetrahydro-7,8-dimethoxy-, 1,1-dimethylethyl ester
- PSA 60.03000
- LogP 2.94230
4-Boc-7,8-dimethoxy-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-7,8-dimethoxy-, 1,1-dimethylethyl ester, and its systematic name is tert-Butyl 7,8-dimethoxy-1,2,3,5-tetrahydro-4H-1,4-benzodiazepine-4-carboxylate. With the molecular formula of C16H24N2O4, its molecular weight is 308.37. The CAS registry number of this chemical is 886364-26-7.
Other characteristics of the 4H-1,4-Benzodiazepine-4-carboxylic acid, 1,2,3,5-tetrahydro-7,8-dimethoxy-, 1,1-dimethylethyl ester can be summarised as followings: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.45 ; (5)#H bond acceptors: 6; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 60.03 Å2; (9)Index of Refraction: 1.516; (10)Molar Refractivity: 83.51 cm3; (11)Molar Volume: 276.2 cm3; (12)Polarizability: 33.1×10-24cm3; (13)Surface Tension: 38.1 dyne/cm; (14)Density: 1.116 g/cm3; (15)Flash Point: 218.5 °C; (16)Enthalpy of Vaporization: 69.43 kJ/mol; (17)Boiling Point: 437.7 °C at 760 mmHg; (18)Vapour Pressure: 7.35E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: CC(C)(C)OC(=O)N1Cc2cc(OC)c(cc2NCC1)OC
2.InChI: InChI=1/C16H24N2O4/c1-16(2,3)22-15(19)18-7-6-17-12-9-14(21-5)13(20-4)8-11(12)10-18/h8-9,17H,6-7,10H2,1-5H3
3.InChIKey: XNSPGFQVDOLCAR-UHFFFAOYAT
Related Products
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