2-(methylsulfanyl)-1-phenyl-1H-imidazole-5-carboxylic acid

• ChemBase ID: 246835
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(n(c(nc1)SC)c1ccccc1)C(=O)O
• Canonical SMILES: CSc1ncc(n1c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H10N2O2S/c1-16-11-12-7-9(10(14)15)13(11)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)
• InChIKey: NYRLRKPYIWJTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1-phenyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 2-(methylsulfanyl)-3-phenylimidazole-4-carboxylic acid
• Synonyms: 2-(methylthio)-1-phenyl-1H-imidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06655356
• PubChem SID: 164302745
• PubChem CID: 4961976

CALCULATED PROPERTIES

• Acid pKa: 2.4048939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07252526
• LogD (pH = 7.4): -1.382758
• Log P: 1.633165
• Molar Refractivity: 73.3723 cm^3
• Polarizability: 24.65397 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 3.129

Product Information

• Purity: 95%