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

• ChemBase ID: 250538
• Molecular Formular: C13H13N3O3S
• Molecular Mass: 291.32562
• Monoisotopic Mass: 291.06776229
• SMILES: c1(n(ccn1)C)SCC(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CSc1nccn1C
• InChI: InChI=1S/C13H13N3O3S/c1-16-7-6-14-13(16)20-8-11(17)15-10-4-2-9(3-5-10)12(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19)
• InChIKey: DBAMZNIFKHXJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02170689
• PubChem SID: 164306448
• PubChem CID: 677342

CALCULATED PROPERTIES

• Acid pKa: 4.1212287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31538495
• LogD (pH = 7.4): -1.2798465
• Log P: 0.56274205
• Molar Refractivity: 77.9074 cm^3
• Polarizability: 28.82127 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.708

Product Information

• Purity: 95%