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

• ChemBase ID: 277896
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(nc(cs1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1csc(n1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H9NO2S/c1-7-6-15-10(12-7)8-3-2-4-9(5-8)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: WXENPEKCGWEERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01762672
• PubChem SID: 164333806
• PubChem CID: 215202

CALCULATED PROPERTIES

• Acid pKa: 3.9465265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86993414
• LogD (pH = 7.4): -0.751318
• Log P: 2.2939036
• Molar Refractivity: 68.2157 cm^3
• Polarizability: 22.468481 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.902

Product Information

• Purity: 95%