4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)butanoic acid

• ChemBase ID: 17143
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1c2c([nH]c1CCCC(=O)O)cc(c(c2)C)C
• Canonical SMILES: OC(=O)CCCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C13H16N2O2/c1-8-6-10-11(7-9(8)2)15-12(14-10)4-3-5-13(16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: MKSRFBCELBGRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)butanoic acid
• Synonyms: 4-(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)butanoic acid; 4-(5,6-Dimethyl-1H-benzoimidazol-2-yl)-butyric acid

Database IDs

• MDL Number: MFCD07186401
• PubChem SID: 160980450
• PubChem CID: 3159624

CALCULATED PROPERTIES

• Acid pKa: 4.2278595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.146411
• LogD (pH = 7.4): -0.058915287
• Log P: 1.2187005
• Molar Refractivity: 64.9859 cm^3
• Polarizability: 26.042122 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