2-(4-chlorophenoxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 251854
• Molecular Formular: C12H10ClNO3S
• Molecular Mass: 283.7307
• Monoisotopic Mass: 283.00699187
• SMILES: c1(c(nc(s1)COc1ccc(Cl)cc1)C)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)OCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C12H10ClNO3S/c1-7-11(12(15)16)18-10(14-7)6-17-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: WLJAYARWCGSCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenoxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06858122
• PubChem SID: 164307764
• PubChem CID: 4980827

CALCULATED PROPERTIES

• Acid pKa: 3.0381036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36874938
• LogD (pH = 7.4): -0.672581
• Log P: 2.797444
• Molar Refractivity: 68.1058 cm^3
• Polarizability: 26.307156 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.37

Product Information

• Purity: 95%