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

• ChemBase ID: 11223
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c(nc2c1cccc2)CC)C(=O)CCC(=O)O
• Canonical SMILES: CCc1nc2c(n1C(=O)CCC(=O)O)cccc2
• InChI: InChI=1S/C13H14N2O3/c1-2-11-14-9-5-3-4-6-10(9)15(11)12(16)7-8-13(17)18/h3-6H,2,7-8H2,1H3,(H,17,18)
• InChIKey: JIAWJBJHVBSEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 402944-83-6
• MDL Number: MFCD02630703
• PubChem SID: 160974530
• PubChem CID: 709577

CALCULATED PROPERTIES

• Acid pKa: 4.240183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.061886027
• LogD (pH = 7.4): -1.7842107
• Log P: 1.1247123
• Molar Refractivity: 64.1997 cm^3
• Polarizability: 26.18366 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false