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| CAS No.: | 183288-47-3 |
|---|---|
| Name: | 5-(piperazin-1-yl)benzofuran-2-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C13H14N2O3 |
| Molecular Weight: | 246.26 |
| Synonyms: | 5-Piperazin-1-yl-1-benzofuran-2-carboxylic acid;5-(1-Piperazinyl)benzofuran-2-carboxylic acid; |
| Density: | 1.315 g/cm3 |
| Boiling Point: | 467.1 °C at 760 mmHg |
| Flash Point: | 236.3 °C |
| PSA: | 65.71000 |
| LogP: | 1.93440 |
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Specification
The 2-Benzofurancarboxylic acid, 5-(1-piperazinyl)-, with the CAS registry number 183288-47-3, is also known as 5-(1-Piperazinyl)benzofuran-2-carboxylic acid. This chemical's molecular formula is C13H14N2O3 and molecular weight is 246.26. What's more, its systematic name is 5-piperazin-1-yl-1-benzofuran-2-carboxylic acid.
Physical properties of 2-Benzofurancarboxylic acid, 5-(1-piperazinyl)- are: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 65.71 Å2; (11)Index of Refraction: 1.633; (12)Molar Refractivity: 66.87 cm3; (13)Molar Volume: 187.1 cm3; (14)Polarizability: 26.51×10-24cm3; (15)Surface Tension: 54.9 dyne/cm; (16)Density: 1.315 g/cm3; (17)Flash Point: 236.3 °C; (18)Enthalpy of Vaporization: 76.81 kJ/mol; (19)Boiling Point: 467.1 °C at 760 mmHg; (20)Vapour Pressure: 1.58E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1cc2cc(ccc2o1)N3CCNCC3
(2)Std. InChI: InChI=1S/C13H14N2O3/c16-13(17)12-8-9-7-10(1-2-11(9)18-12)15-5-3-14-4-6-15/h1-2,7-8,14H,3-6H2,(H,16,17)
(3)Std. InChIKey: XSDYUFFJOJVGMF-UHFFFAOYSA-N