4-(4-methyl-1H-1,3-benzodiazol-2-yl)butanoic acid

• ChemBase ID: 24744
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1c2c([nH]c1CCCC(=O)O)cccc2C
• Canonical SMILES: OC(=O)CCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C12H14N2O2/c1-8-4-2-5-9-12(8)14-10(13-9)6-3-7-11(15)16/h2,4-5H,3,6-7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: SPVVTROJTJLEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-1,3-benzodiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(4-methyl-1H-1,3-benzodiazol-2-yl)butanoic acid
• Synonyms: 4-(4-Methyl-1H-benzimidazol-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD09971808
• PubChem SID: 160988051
• PubChem CID: 28307280

CALCULATED PROPERTIES

• Acid pKa: 4.5716825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.924382
• LogD (pH = 7.4): -0.47267523
• Log P: 0.99950516
• Molar Refractivity: 59.9447 cm^3
• Polarizability: 24.280529 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false