2-[2-(methylsulfanyl)-1H-1,3-benzodiazol-1-yl]propanoic acid

• ChemBase ID: 38097
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1cc2c(cc1)n(c(SC)n2)C(C(=O)O)C
• Canonical SMILES: CSc1nc2c(n1C(C(=O)O)C)cccc2
• InChI: InChI=1S/C11H12N2O2S/c1-7(10(14)15)13-9-6-4-3-5-8(9)12-11(13)16-2/h3-7H,1-2H3,(H,14,15)
• InChIKey: XHNHHJSRWSRKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylsulfanyl)-1H-1,3-benzodiazol-1-yl]propanoic acid
• IUPAC Traditional name: 2-[2-(methylsulfanyl)-1,3-benzodiazol-1-yl]propanoic acid
• Synonyms: 2-[2-(Methylthio)-1H-benzimidazol-1-yl]-propanoic acid

Database IDs

• MDL Number: MFCD09673324
• PubChem SID: 161001404
• PubChem CID: 16495625

CALCULATED PROPERTIES

• Acid pKa: 3.640763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2919437
• LogD (pH = 7.4): -0.33134252
• Log P: 2.2123625
• Molar Refractivity: 62.6759 cm^3
• Polarizability: 25.581833 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false