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| CAS No.: | 149926-91-0 |
|---|---|
| Name: | revatropate |
| Molecular Structure: | |
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| Formula: | C19H27NO4S |
| Molecular Weight: | 365.494 |
| Synonyms: | Benzeneaceticacid, a-(hydroxymethyl)-a-[2-(methylsulfinyl)ethyl]-,1-azabicyclo[2.2.2]oct-3-yl ester, [3R-[3R*[S*(R*)]]]-;Revatropate;UK 112166;(aS)-alpha-(Hydroxymethyl)-alpha-[2-[(R)-methylsulfinyl]ethyl]benzeneacetic acid (3R)-1-azabicyclo[2.2.2]oct-3-yl ester; |
| Density: | 1.286 g/cm3 |
| Boiling Point: | 581.489 °C at 760 mmHg |
| Flash Point: | 305.474 °C |
| PSA: | 86.05000 |
| LogP: | 2.12630 |
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Specification
The CAS register number of Revatropate is 149926-91-0. It also can be called as (aS)-alpha-(Hydroxymethyl)-alpha-[2-[(R)-methylsulfinyl]ethyl]benzeneacetic acid (3R)-1-azabicyclo[2.2.2]oct-3-yl ester and the IUPAC name about this chemical is [(3R)-1-azabicyclo[2.2.2]octan-3-yl](2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate.
Physical properties about Revatropate are: (1)ACD/LogP: -0.03; (2)ACD/LogD (pH 5.5): -2; (3)ACD/LogD (pH 7.4): -1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 2; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 86.05Å2; (12)Index of Refraction: 1.614; (13)Molar Refractivity: 98.979 cm3; (14)Molar Volume: 284.153 cm3; (15)Polarizability: 39.239x10-24cm3; (16)Surface Tension: 62.714 dyne/cm; (17)Enthalpy of Vaporization: 91.465 kJ/mol; (18)Boiling Point: 581.489 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(C)CC[C@@](c1ccccc1)(C(=O)O[C@@H]3C2CCN(CC2)C3)CO
(2)InChI: InChI=1/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3/t17-,19+,25+/m0/s1
(3)InChIKey: VGXACJMXDYPFDB-SXMMONRFBP
(4)Std. InChI: InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3/t17-,19+,25+/m0/s1
(5)Std. InChIKey: VGXACJMXDYPFDB-SXMMONRFSA-N