5-Thiazolecarboxylicacid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester (161798-03-4)

The Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate, with its cas register number 161798-03-4, has its systematic name of ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate. And it has other names as 5-thiazolecarboxylic acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester. This chemical is usually applied in pharmaceutic intermediates, such as being the intermediate of febuxostat.

The physical properties of this chemical could be summarized as: (1)ACD/LogP: 5.65; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.65; (4)ACD/LogD (pH 7.4): 5.65; (5)ACD/BCF (pH 5.5): 11518.86; (6)ACD/BCF (pH 7.4): 11519.49; (7)ACD/KOC (pH 5.5): 28102.09; (8)ACD/KOC (pH 7.4): 28103.63; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 93.73 ; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 95.84 cm³; (15)Molar Volume: 293.6 cm³; (16)Polarizability: 37.99×10^-24 cm³; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.183 g/cm³; (19)Flash Point: 253.7 °C; (20)Enthalpy of Vaporization: 76.35 kJ/mol; (21)Boiling Point: 495.9 °C at 760 mmHg; (22)Vapour Pressure: 5.68E-10 mmHg at 25°C.

Additionally, you could convert the following datas information into the molecular structure:
(1)SMILES:O=Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)OCC)C
(2)InChI:InChI=1/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3
(3)InChIKey:AIQMFFCWDAIGNV-UHFFFAOYAE