ethyl 2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 796000
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: s1c(nc(c1)C(=O)OCC)c1ccc(cc1)O
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C12H11NO3S/c1-2-16-12(15)10-7-17-11(13-10)8-3-5-9(14)6-4-8/h3-7,14H,2H2,1H3
• InChIKey: ZKQDDUPBNHWQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-(4-hydroxyphenyl)thiazole-4-carboxylate; 2-(4-Hydroxy-phenyl)-thiazole-4-carboxylic acid ethyl ester

Database IDs

• CAS Number: 11334-60-4; 113334-60-4

CALCULATED PROPERTIES

• Acid pKa: 9.234769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8992984
• LogD (pH = 7.4): 2.893113
• Log P: 2.8993788
• Molar Refractivity: 74.7508 cm^3
• Polarizability: 25.284744 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%