2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 43358
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: n1c(sc(c1CC(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)Cc1nc(sc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO2S/c1-7-10(6-11(15)16)14-12(17-7)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: WWDOGPMSTOQZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(4-Chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetic acid; 2-[2-(4-Chlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD00728866
• PubChem SID: 162048121
• PubChem CID: 2741311

CALCULATED PROPERTIES

• Acid pKa: 4.456948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.82873
• LogD (pH = 7.4): 1.0692024
• Log P: 3.766136
• Molar Refractivity: 77.1647 cm^3
• Polarizability: 26.23793 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 156 °C; 155-156°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%