Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate /Febuxostat intermediate 161798-01-2/ 161798-03-4

Molecular Structure:

Synonyms:  Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;

Specification:

The systematic name of Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate is 5-thiazolecarboxylic acid, 2-(3-formyl-4-hydroxyphenyl)-4-methyl-, ethyl ester. With the CAS registry number 161798-01-2, it is also named as Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate. In addition, its molecular formula is C14H13NO4S and its molecular weight is 291.32.

The other characteristics of Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate can be summarized as: (1)ACD/LogP: 4.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.21; (4)ACD/LogD (pH 7.4): 3.37; (5)ACD/BCF (pH 5.5): 920.58; (6)ACD/BCF (pH 7.4): 130.86; (7)ACD/KOC (pH 5.5): 4501.37; (8)ACD/KOC (pH 7.4): 639.88; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 104.73 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 77.18 cm3; (15)Molar Volume: 218.1 cm3; (16)Polarizability: 30.59×10-24cm3; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.335 g/cm3; (19)Flash Point: 223.9 °C; (20)Enthalpy of Vaporization: 73.2 kJ/mol; (21)Boiling Point: 446.7 °C at 760 mmHg; (22)Vapour Pressure: 1.36E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CCOC(=O)c1c(nc(s1)c2ccc(c(c2)C=O)O)C
(2)InChI: InChI=1/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3
(3)InChIKey: NJRGQNNSIAFIJC-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3
(5)Std. InChIKey: NJRGQNNSIAFIJC-UHFFFAOYSA-N