3-(2-methyl-1H-1,3-benzodiazol-1-yl)butanoic acid

• ChemBase ID: 114939
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1(c(nc2c1cccc2)C)C(CC(=O)O)C
• Canonical SMILES: OC(=O)CC(n1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C12H14N2O2/c1-8(7-12(15)16)14-9(2)13-10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,15,16)
• InChIKey: OKIXBZKGCOTSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-1,3-benzodiazol-1-yl)butanoic acid
• IUPAC Traditional name: 3-(2-methyl-1,3-benzodiazol-1-yl)butanoic acid
• Synonyms: 3-(2-methyl-1H-benzimidazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD11656484
• PubChem SID: 162100064
• PubChem CID: 12240777

CALCULATED PROPERTIES

• Acid pKa: 4.5385885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31697398
• LogD (pH = 7.4): -0.8163871
• Log P: 0.3590163
• Molar Refractivity: 59.5087 cm^3
• Polarizability: 24.278646 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.065

Product Information

• Purity: 95+%