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

• ChemBase ID: 232869
• Molecular Formular: C13H13N3O3S
• Molecular Mass: 291.32562
• Monoisotopic Mass: 291.06776229
• SMILES: c1(n(ccn1)C)SCC(=O)Nc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)CSc1nccn1C
• InChI: InChI=1S/C13H13N3O3S/c1-16-7-6-14-13(16)20-8-11(17)15-10-5-3-2-4-9(10)12(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19)
• InChIKey: WBQMIXUIDXQLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04631455
• PubChem SID: 164288779
• PubChem CID: 3689753

CALCULATED PROPERTIES

• Acid pKa: 3.5487826
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6886098
• LogD (pH = 7.4): -0.8254959
• Log P: 1.1514559
• Molar Refractivity: 77.9074 cm^3
• Polarizability: 28.823145 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.338

Product Information

• Purity: 95%