4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzoic acid

• ChemBase ID: 117713
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: n1c(scc1C)COc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1scc(n1)C
• InChI: InChI=1S/C12H11NO3S/c1-8-7-17-11(13-8)6-16-10-4-2-9(3-5-10)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: GMAXVPUNJLXEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzoic acid
• IUPAC Traditional name: 4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzoic acid
• Synonyms: 4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD09904925
• PubChem SID: 162089489
• PubChem CID: 20983558

CALCULATED PROPERTIES

• Acid pKa: 4.35409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88571185
• LogD (pH = 7.4): -0.8628704
• Log P: 2.06096
• Molar Refractivity: 63.5169 cm^3
• Polarizability: 24.352516 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.891

Product Information

• Purity: 95+%