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

• ChemBase ID: 254139
• Molecular Formular: C11H8ClNO3S
• Molecular Mass: 269.70412
• Monoisotopic Mass: 268.9913418
• SMILES: c1(nc(sc1)COc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)OCc1scc(n1)C(=O)O
• InChI: InChI=1S/C11H8ClNO3S/c12-7-1-3-8(4-2-7)16-5-10-13-9(6-17-10)11(14)15/h1-4,6H,5H2,(H,14,15)
• InChIKey: UOTHAPWMGICKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802074
• PubChem SID: 164310049
• PubChem CID: 17499420

CALCULATED PROPERTIES

• Acid pKa: 3.1728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6161885
• LogD (pH = 7.4): -0.53070855
• Log P: 2.9194849
• Molar Refractivity: 63.3582 cm^3
• Polarizability: 24.561163 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 3.591

Product Information

• Purity: 95%