2-(4-methylphenoxymethyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 251885
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(nc(sc1)COc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)OCc1scc(n1)C(=O)O
• InChI: InChI=1S/C12H11NO3S/c1-8-2-4-9(5-3-8)16-6-11-13-10(7-17-11)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: ULXLKNWQMGIDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxymethyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-methylphenoxymethyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07841690
• PubChem SID: 164307795
• PubChem CID: 8902200

CALCULATED PROPERTIES

• Acid pKa: 3.1728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52556527
• LogD (pH = 7.4): -0.6213319
• Log P: 2.8288615
• Molar Refractivity: 63.5946 cm^3
• Polarizability: 24.381859 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 3.237

Product Information

• Purity: 95%