4-(5-methyl-1H-1,3-benzodiazol-2-yl)butanoic acid

• ChemBase ID: 16997
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1c([nH]c2c1cc(cc2)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C12H14N2O2/c1-8-5-6-9-10(7-8)14-11(13-9)3-2-4-12(15)16/h5-7H,2-4H2,1H3,(H,13,14)(H,15,16)
• InChIKey: GUDKLOGDDMOAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1H-1,3-benzodiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(5-methyl-1H-1,3-benzodiazol-2-yl)butanoic acid
• Synonyms: 4-(5-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid; 4-(5-Methyl-1H-benzoimidazol-2-yl)-butyric acid

Database IDs

• MDL Number: MFCD06067707
• PubChem SID: 160980304
• PubChem CID: 924752

CALCULATED PROPERTIES

• Acid pKa: 4.3444343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.73890114
• LogD (pH = 7.4): -0.59515965
• Log P: 0.8283632
• Molar Refractivity: 59.9447 cm^3
• Polarizability: 24.278828 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