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

• ChemBase ID: 266360
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: n1c(scc1C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1scc(n1)C
• InChI: InChI=1S/C11H9NO2S/c1-7-6-15-10(12-7)8-2-4-9(5-3-8)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: AHVXODVMORVSSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11609891
• PubChem SID: 164322270
• PubChem CID: 28343040

CALCULATED PROPERTIES

• Acid pKa: 3.8542604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7780615
• LogD (pH = 7.4): -0.7996608
• Log P: 2.291209
• Molar Refractivity: 68.2157 cm^3
• Polarizability: 22.469727 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 2.902

Product Information

• Purity: 95%