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| CAS No.: | 1358-76-5 |
|---|---|
| Name: | Koumine |
| Molecular Structure: | |
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| Formula: | C20H22N2O |
| Molecular Weight: | 306.407 |
| Synonyms: | Koumine; |
| Density: | 1.42 g/cm3 |
| Melting Point: | 168℃ |
| Boiling Point: | 436.5 °C at 760 mmHg |
| Flash Point: | 217.8 °C |
| PSA: | 24.83000 |
| LogP: | 2.30900 |
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Specification
The 7,20(2H,19H)-Cyclovobasan, 1,2,18,19-tetradehydro-3,17-epoxy-, (3R,7alpha,20alpha)-, with the CAS registry number of 1358-76-5, is also known as Koumine. This chemical's molecular formula is C20H22N2O and molecular weight is 306.407. What's more, its systematic name is (4alphaR,6R,11cS)-11c-Ethenyl-2-methyl-1,2,3,4,4alpha,5,6,11c-octahydro-6,4-(epoxymethano)-3,11b-methanopyrido[4,3-c]carbazole.
Physical properties about the 7,20(2H,19H)-Cyclovobasan, 1,2,18,19-tetradehydro-3,17-epoxy-, (3R,7alpha,20alpha)- are: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.76; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.01; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 13.75; (8)#H bond acceptors: 3; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 24.83 Å2; (12)Index of Refraction: 1.763; (13)Molar Refractivity: 88.51 cm3; (14)Molar Volume: 214.4 cm3; (15)Surface Tension: 55.6 dyne/cm; (16)Density: 1.42 g/cm3; (17)Flash Point: 217.8 °C; (18)Enthalpy of Vaporization: 69.3 kJ/mol; (19)Boiling Point: 436.5 °C at 760 mmHg; (20)Vapour Pressure: 8.03E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: C=C[C@]36CN(C)C2CC46c5ccccc5\N=C4\[C@H]1C[C@@H]3C2CO1
(2) InChI: InChI=1/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12?,14-,16?,17-,19+,20?/m1/s1
(3) InChIKey: VTLYEMHGPMGUOT-PVLJVBAIBS