4-(4-ethoxyphenyl)-1,3-thiazole-2-carboxylic acid

• ChemBase ID: 807416
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: s1c(nc(c1)c1ccc(cc1)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1csc(n1)C(=O)O
• InChI: InChI=1S/C12H11NO3S/c1-2-16-9-5-3-8(4-6-9)10-7-17-11(13-10)12(14)15/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: SCUUVUWRLQTVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-(4-ethoxyphenyl)-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-(4-ETHOXY-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.9504073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3915725
• LogD (pH = 7.4): -0.58084166
• Log P: 2.8993788
• Molar Refractivity: 63.9758 cm^3
• Polarizability: 25.768023 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%