3-[2-(methylsulfanyl)-1H-imidazol-1-yl]benzoic acid

• ChemBase ID: 259410
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: n1(c(ncc1)SC)c1cc(C(=O)O)ccc1
• Canonical SMILES: CSc1nccn1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O2S/c1-16-11-12-5-6-13(11)9-4-2-3-8(7-9)10(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: HJYFTERKJKJIDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methylsulfanyl)-1H-imidazol-1-yl]benzoic acid
• IUPAC Traditional name: 3-[2-(methylsulfanyl)imidazol-1-yl]benzoic acid
• Synonyms: 3-[2-(methylsulfanyl)-1H-imidazol-1-yl]benzoic acid

Database IDs

• MDL Number: MFCD11858039
• PubChem SID: 164315320
• PubChem CID: 39869084

CALCULATED PROPERTIES

• Acid pKa: 3.9194653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77522826
• LogD (pH = 7.4): -0.8483434
• Log P: 1.2551028
• Molar Refractivity: 73.4948 cm^3
• Polarizability: 24.645763 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.843

Product Information

• Purity: 95%