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

• ChemBase ID: 255199
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(nc(sc1)c1ccc(cc1)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C12H11NO3S/c1-2-16-9-5-3-8(4-6-9)11-13-10(7-17-11)12(14)15/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: ZHHYXMCSEALDNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 147046-37-5
• MDL Number: MFCD07375282
• PubChem SID: 164311109
• PubChem CID: 20987012

CALCULATED PROPERTIES

• Acid pKa: 3.1775494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5980403
• LogD (pH = 7.4): -0.55046296
• Log P: 2.8993788
• Molar Refractivity: 74.464 cm^3
• Polarizability: 25.107725 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.692

Product Information

• Purity: 95%; 98%