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| CAS No.: | 765935-67-9 |
|---|---|
| Name: | 5-(1-piperazinyl)-2-Benzofurancarboxylic acid ethyl ester Monohydrochloride |
| Molecular Structure: | |
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| Formula: | C15H18N2O3.HCl |
| Molecular Weight: | 310.78 |
| Synonyms: | Ethyl 5-(piperazin-1-yl)benzofuran-2-carboxylate hydrochloride;2-Benzofurancarboxylic acid, 5-(1-piperazinyl)-, ethyl ester, monohydrochloride (9CI); |
| Melting Point: | 242-244 °C(Solv: methanol (67-56-1)) |
| Boiling Point: | 429 °C at 760 mmHg |
| Flash Point: | 213.3 °C |
| PSA: | 54.71000 |
| LogP: | 3.21490 |
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Specification
The 5-(1-Piperazinyl)-2-benzofurancarboxylic acid ethyl ester monohydrochloride, with the CAS registry number 765935-67-9, is also known as Ethyl 5-(piperazin-1-yl)benzofuran-2-carboxylate hydrochloride. This chemical's molecular formula is C15H18N2O3.HCl and molecular weight is 310.78. What's more, its systematic name is Ethyl 5-(1-piperazinyl)-1-benzofuran-2-carboxylate hydrochloride (1:1).
Physical properties of 5-(1-Piperazinyl)-2-benzofurancarboxylic acid ethyl ester monohydrochloride are: (1)ACD/LogP: 1.946; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.87; (4)ACD/LogD (pH 7.4): 0.70; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.01; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 15.50; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 45.92 Å2; (13)Flash Point: 213.3 °C; (14)Enthalpy of Vaporization: 68.43 kJ/mol; (15)Boiling Point: 429 °C at 760 mmHg; (16)Vapour Pressure: 1.45E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(OCC)c2oc1ccc(cc1c2)N3CCNCC3
(2)Std. InChI: InChI=1S/C15H18N2O3.ClH/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;1H
(3)Std. InChIKey: IQUHEEPSXHVIPO-UHFFFAOYSA-N