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CAS No.: | 153205-46-0 |
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Name: | ASIMADOLINE |
Molecular Structure: | |
Formula: | C27H30N2O2 |
Molecular Weight: | 414.54 |
Synonyms: | Benzeneacetamide,N-[2-(3-hydroxy-1-pyrrolidinyl)-1-phenylethyl]-N-methyl-a-phenyl-, [S-(R*,R*)]-;N-((aS)-a-(((3S)-3-Hydroxy-1-pyrrolidinyl)methyl)benzyl)-N-methyl-2,2-diphenylacetamide;EMD 61753; |
Density: | 1.17 g/cm3 |
Boiling Point: | 605.761 °C at 760 mmHg |
Flash Point: | 320.153 °C |
PSA: | 43.78000 |
LogP: | 4.02270 |
The Asimadoline, with the CAS registry number 153205-46-0, is also known as Benzeneacetamide,N-[2-(3-hydroxy-1-pyrrolidinyl)-1-phenylethyl]-N-methyl-a-phenyl-, [S-(R*,R*)]-. It belongs to the product category of Pharmaceutical intermediate. This chemical's molecular formula is C27H30N2O2 and molecular weight is 414.54. What's more, its systematic name is N-{(1S)-2-[(3S)-3-Hydroxy-1-pyrrolidinyl]-1-phenylethyl}-N-methyl-2,2-diphenylacetamide.
Physical properties of Asimadoline are: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.77; (4)ACD/LogD (pH 7.4): 2.46; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 32.65; (7)ACD/KOC (pH 5.5): 6.09; (8)ACD/KOC (pH 7.4): 298.49; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 43.78 Å2; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 123.959 cm3; (15)Molar Volume: 354.222 cm3; (16)Polarizability: 49.141×10-24cm3; (17)Surface Tension: 51.99 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 320.153 °C; (20)Enthalpy of Vaporization: 94.692 kJ/mol; (21)Boiling Point: 605.761 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N(C)[C@@H](c1ccccc1)CN2CC[C@H](O)C2)C(c3ccccc3)c4ccccc4
(2)Std. InChI: InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1
(3)Std. InChIKey: JHLHNYVMZCADTC-LOSJGSFVSA-N