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

• ChemBase ID: 11221
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(c(nc2c1cccc2)C)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)n1c(C)nc2c1cccc2
• InChI: InChI=1S/C12H12N2O3/c1-8-13-9-4-2-3-5-10(9)14(8)11(15)6-7-12(16)17/h2-5H,6-7H2,1H3,(H,16,17)
• InChIKey: XEFBNMOTENHCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-1,3-benzodiazol-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2-methyl-1,3-benzodiazol-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(2-Methyl-benzoimidazol-1-yl)-4-oxo-butyric acid

Database IDs

• MDL Number: MFCD02128566
• PubChem SID: 160974528
• PubChem CID: 808720

CALCULATED PROPERTIES

• Acid pKa: 4.168088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8360556
• LogD (pH = 7.4): -2.53723
• Log P: 0.39690283
• Molar Refractivity: 59.5728 cm^3
• Polarizability: 24.345436 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false