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

• ChemBase ID: 88948
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: s1c(nc(c1)c1ccccc1C(=O)O)C
• Canonical SMILES: Cc1scc(n1)c1ccccc1C(=O)O
• InChI: InChI=1S/C11H9NO2S/c1-7-12-10(6-15-7)8-4-2-3-5-9(8)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: BNRSCIXYHUTATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)benzoic acid
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)benzoic acid
• Synonyms: 4-(2-Carboxyphenyl)-2-methyl-1,3-thiazole; 2-(2-Methyl-1,3-thiazol-4-yl)benzoic acid

Database IDs

• CAS Number: 65032-66-8
• MDL Number: MFCD09879980
• PubChem SID: 162075834
• PubChem CID: 12384552

CALCULATED PROPERTIES

• Acid pKa: 3.4867594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33409902
• LogD (pH = 7.4): -0.96316457
• Log P: 2.142859
• Molar Refractivity: 57.7275 cm^3
• Polarizability: 23.138004 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%