3-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid

• ChemBase ID: 264816
• Molecular Formular: C14H12N2O3S
• Molecular Mass: 288.32168
• Monoisotopic Mass: 288.05686325
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CSc1n(ccn1)C
• Canonical SMILES: OC(=O)c1oc2c(c1CSc1nccn1C)cccc2
• InChI: InChI=1S/C14H12N2O3S/c1-16-7-6-15-14(16)20-8-10-9-4-2-3-5-11(9)19-12(10)13(17)18/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: RPRHUXLTCNFZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-{[(1-methylimidazol-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid
• Synonyms: 3-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD13378837
• PubChem SID: 164320726
• PubChem CID: 28889382

CALCULATED PROPERTIES

• Acid pKa: 3.066574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0518631
• LogD (pH = 7.4): -0.42102528
• Log P: 1.4980578
• Molar Refractivity: 76.7783 cm^3
• Polarizability: 30.120651 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.703

Product Information

• Purity: 95%