Basic Information | Post buying leads | Suppliers |
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 | Hazard Symbols | N/A | |
Synonyms |
4H-1,4-Benzodiazepine-4-carboxylic acid, 1,2,3,5-tetrahydro-7-hydroxy-, 1,1-dimethylethyl ester |
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