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| CAS No.: | 886363-80-0 |
|---|---|
| Name: | 8-AMINO-1,2,3,5-TETRAHYDRO-BENZO[E][1,4]DIAZEPINE-4-CARBOXYLIC ACID TERT-BUTYL ESTER |
| Molecular Structure: | |
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| Formula: | C14H21N3O2 |
| Molecular Weight: | 263.34 |
| Synonyms: | 4H-1,4-Benzodiazepine-4-carboxylic acid, 8-amino-1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester;4-Boc-8-amino-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine;8-Amino-1,2,3,5-tetrahydro-4H-1,4-benzodiazepine-4-carboxylic acid tert-butyl ester |
| Density: | 1.142 g/cm3 |
| Boiling Point: | 430.9 °C at 760 mmHg |
| Flash Point: | 214.4 °C |
| PSA: | 67.59000 |
| LogP: | 3.08850 |
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- Total:17 Page 1 of 1 1
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Specification
This chemical is called 4H-1,4-Benzodiazepine-4-carboxylic acid, 8-amino-1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester, and its systematic name is tert-Butyl 8-amino-1,2,3,5-tetrahydro-4H-1,4-benzodiazepine-4-carboxylate. With the molecular formula of C14H21N3O2, its molecular weight is 263.34. The CAS registry number of this chemical is 886363-80-0.
Other characteristics of the 4H-1,4-Benzodiazepine-4-carboxylic acid, 8-amino-1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester can be summarised as followings: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 5; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 3; (5)Polar Surface Area: 67.59 Å2; (6)Index of Refraction: 1.558; (7)Molar Refractivity: 74.39 cm3; (8)Molar Volume: 230.5 cm3; (9)Polarizability: 29.49×10-24cm3; (10)Surface Tension: 45 dyne/cm; (11)Density: 1.142 g/cm3; (12)Flash Point: 214.4 °C; (13)Enthalpy of Vaporization: 68.64 kJ/mol; (14)Boiling Point: 430.9 °C at 760 mmHg; (15)Vapour Pressure: 1.25E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: CC(C)(C)OC(=O)N1Cc2ccc(N)cc2NCC1
2.InChI: InChI=1/C14H21N3O2/c1-14(2,3)19-13(18)17-7-6-16-12-8-11(15)5-4-10(12)9-17/h4-5,8,16H,6-7,9,15H2,1-3H3
3.InChIKey: ZULASIGKOAEFKW-UHFFFAOYAC