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| CAS No.: | 27167-30-2 |
|---|---|
| Name: | trans-Oxazolam |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C18H17ClN2O2 |
| Molecular Weight: | 328.798 |
| Synonyms: | Oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one,10-chloro-2,3,7,11b-tetrahydro-2a-methyl-11bb-phenyl-(8CI);trans-Oxazolam;trans-10-Chloro-2,3,7,11b-tetrahydro-2-methyl-11b-phenyl-oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one; |
| Density: | 1.37 g/cm3 |
| Melting Point: | 186-188° |
| Boiling Point: | 495.8 °C at 760 mmHg |
| Flash Point: | 253.7 °C |
| PSA: | 41.57000 |
| LogP: | 3.28980 |
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Specification
The IUPAC name of trans-Oxazolam is (2R,11bS)-10-Chloro-2-methyl-11b-phenyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one. With the CAS registry number 27167-30-2, it is also named as trans-10-Chloro-2,3,7,11b-tetrahydro-2-methyl-11b-phenyl-oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one. In addition, its molecular formula is C18H17ClN2O2 and its molecular weight is 328.79.
The other characteristics of trans-Oxazolam can be summarized as: (1)ACD/LogP: 4.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.11; (4)ACD/LogD (pH 7.4): 4.11; (5)ACD/BCF (pH 5.5): 778.34; (6)ACD/BCF (pH 7.4): 779.01; (7)ACD/KOC (pH 5.5): 4083.11; (8)ACD/KOC (pH 7.4): 4086.65; (9)H bond acceptors: 4; (10)H bond donors: 1; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 89.35 cm3; (15)Molar Volume: 239.6 cm3; (16)Polarizability: 35.42×10-24cm3; (17)Surface Tension: 60.5 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 253.7 °C; (20)Enthalpy of Vaporization: 76.34 kJ/mol; (21)Boiling Point: 495.8 °C at 760 mmHg; (22)Vapour Pressure: 5.71E-10 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:Clc2ccc1NC(=O)CN3C[C@H](O[C@]3(c1c2)c4ccccc4)C
(2)InChI:InChI=1/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18+/m1/s1
(3)InChIKey:VCCZBYPHZRWKFY-XIKOKIGWBL
(4)Std. InChI:InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18+/m1/s1
(5)Std. InChIKey:VCCZBYPHZRWKFY-XIKOKIGWSA-N