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| CAS No.: | 163521-20-8 |
|---|---|
| Name: | Vilazodone |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C15H18N2O3 |
| Molecular Weight: | 274.32 |
| Synonyms: | Vilazodone;Ethyl 5-(piperazin-1-yl)-1-benzofuran-2-carboxylate; |
| EINECS: | 1806241-263-5 |
| Density: | 1.197 g/cm3 |
| Boiling Point: | 429 °C at 760 mmHg |
| Flash Point: | 213.3 °C |
| PSA: | 54.71000 |
| LogP: | 2.41290 |
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Specification
The 2-Benzofurancarboxylic acid, 5-(1-piperazinyl)-, ethyl ester, with the CAS registry number 163521-20-8, is also known as 5-(1-Piperazinyl)benzofuran-2-carboxamide. This chemical's molecular formula is C15H18N2O3 and molecular weight is 274.32. What's more, its systematic name is ethyl 5-(piperazin-1-yl)-1-benzofuran-2-carboxylate.
Physical properties of 2-Benzofurancarboxylic acid, 5-(1-piperazinyl)-, ethyl ester are: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.87; (4)ACD/LogD (pH 7.4): 0.7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.01; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 15.5; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 45.92 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 76.35 cm3; (15)Molar Volume: 229 cm3; (16)Polarizability: 30.26×10-24cm3; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.197 g/cm3; (19)Flash Point: 213.3 °C; (20)Enthalpy of Vaporization: 68.43 kJ/mol; (21)Boiling Point: 429 °C at 760 mmHg; (22)Vapour Pressure: 1.45E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c2oc1ccc(cc1c2)N3CCNCC3
(2)Std. InChI: InChI=1S/C15H18N2O3/c1-2-19-15(18)14-10-11-9-12(3-4-13(11)20-14)17-7-5-16-6-8-17/h3-4,9-10,16H,2,5-8H2,1H3
(3)Std. InChIKey: ZKLDXJIVWKPASZ-UHFFFAOYSA-N