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

• ChemBase ID: 31113
• Molecular Formular: C11H8ClNO2S
• Molecular Mass: 253.70472
• Monoisotopic Mass: 252.99642718
• SMILES: n1c(scc1CC(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C11H8ClNO2S/c12-8-3-1-2-7(4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)
• InChIKey: CCUFHQQWZTVOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17969-26-5
• MDL Number: MFCD06366743
• PubChem SID: 160994420
• PubChem CID: 2577545

CALCULATED PROPERTIES

• Acid pKa: 4.2567763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0103586
• LogD (pH = 7.4): 0.28403714
• Log P: 3.2844522
• Molar Refractivity: 72.1084 cm^3
• Polarizability: 24.485458 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.576

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%