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

• ChemBase ID: 80691
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: n1c(scc1c1cccc(c1)C(=O)O)C
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H9NO2S/c1-7-12-10(6-15-7)8-3-2-4-9(5-8)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: YDPHSMPSNLAMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28077-41-0
• MDL Number: MFCD02682065
• PubChem SID: 162067811
• PubChem CID: 2776495

CALCULATED PROPERTIES

• Acid pKa: 3.9711401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89074004
• LogD (pH = 7.4): -0.7395697
• Log P: 2.272895
• Molar Refractivity: 57.7275 cm^3
• Polarizability: 23.13033 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.892

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%