4-chloro-3-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoic acid

• ChemBase ID: 232868
• Molecular Formular: C13H12ClN3O3S
• Molecular Mass: 325.77068
• Monoisotopic Mass: 325.02878994
• SMILES: c1(n(ccn1)C)SCC(=O)Nc1cc(C(=O)O)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)O)CSc1nccn1C
• InChI: InChI=1S/C13H12ClN3O3S/c1-17-5-4-15-13(17)21-7-11(18)16-10-6-8(12(19)20)2-3-9(10)14/h2-6H,7H2,1H3,(H,16,18)(H,19,20)
• InChIKey: AHBHBNXIQLXFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoic acid
• IUPAC Traditional name: 4-chloro-3-{2-[(1-methylimidazol-2-yl)sulfanyl]acetamido}benzoic acid
• Synonyms: 4-chloro-3-({[(1-methyl-1H-imidazol-2-yl)thio]acetyl}amino)benzoic acid

Database IDs

• MDL Number: MFCD04631454
• PubChem SID: 164288778
• PubChem CID: 3426179

CALCULATED PROPERTIES

• Acid pKa: 3.9192636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.798547
• LogD (pH = 7.4): -0.7672927
• Log P: 1.0556716
• Molar Refractivity: 82.7122 cm^3
• Polarizability: 30.767525 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.69

Product Information

• Purity: 95%