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| CAS No.: | 144060-53-7 |
|---|---|
| Name: | Febuxostat |
| Molecular Structure: | |
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| Formula: | C16H16N2O3S |
| Molecular Weight: | 316.381 |
| Synonyms: | 5-Thiazolecarboxylic acid, 2-(3-cyano-4-(2-methylpropoxy)phenyl)-4-methyl-;Tei 6720;Febuxostat/ 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid;Febuxostat (JAN/USAN);TMX 67;Tei-6720;2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;TMX-67; |
| EINECS: | 682-158-6 |
| Density: | 1.31 g/cm3 |
| Melting Point: | 238-239 °C |
| Boiling Point: | 536.6 °C at 760 mmHg |
| Flash Point: | 278.3 °C |
| Appearance: | crystalline solid |
| PSA: | 111.45000 |
| LogP: | 3.72318 |
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Specification
The Febuxostat, with the CAS registry number 144060-53-7, is also known as 2-[3-Cyano-4-isobutoxyphenyl]-4-methylthiazole-5-carboxylic acid; 2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid. It belongs to the product categories of Heterocycles;Inhibitors;Intermediates & Fine Chemicals;Pharmaceuticals.This chemical's molecular formula is C16H16N2O3S and molecular weight is 316.37. What's more,Its systematic name is 2-(3-Cyano-4-(2-methylpropoxy)phenyl)-4-methylthiazole-5-carboxylic acid.It is Crystalline Solid.And it is a xanthine oxidase/xanthine dehydrogenase inhibitor. Used for treatment of hyperuricemia and chronic gout.The Febuxostat is unlike allopurinol, febuxostat is not reincorporated into nucleotides in purine metabolic pathways and does not affect pyrimidine metabolism.
Physical properties about Febuxostat are:
(1)ACD/LogP: 3.997; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 1.01; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 5.57; (8)ACD/KOC (pH 7.4): 2.56; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.606; (13)Molar Refractivity: 83.099 cm3; (14)Molar Volume: 240.977 cm3; (15)Surface Tension: 63.7890014648438 dyne/cm; (16)Density: 1.313 g/cm3; (17)Flash Point: 278.301 °C; (18)Enthalpy of Vaporization: 85.599 kJ/mol; (19)Boiling Point: 536.558 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:N#Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)O)C;
(2)Std. InChI:InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20);
(3)Std. InChIKey:BQSJTQLCZDPROO-UHFFFAOYSA-N.