4-[4-(1H-imidazol-1-yl)phenyl]-2,4-dioxobutanoic acid

• ChemBase ID: 73428
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: n1(c2ccc(cc2)C(=O)CC(=O)C(=O)O)cncc1
• Canonical SMILES: OC(=O)C(=O)CC(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C13H10N2O4/c16-11(7-12(17)13(18)19)9-1-3-10(4-2-9)15-6-5-14-8-15/h1-6,8H,7H2,(H,18,19)
• InChIKey: OVOSHZKYVCDNHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-imidazol-1-yl)phenyl]-2,4-dioxobutanoic acid
• IUPAC Traditional name: 4-[4-(imidazol-1-yl)phenyl]-2,4-dioxobutanoic acid
• Synonyms: 2,4-Dioxo-4-[4-(1H-imidazol-1-yl)]phenylbutanoic acid

Database IDs

• CAS Number: 105356-71-6
• MDL Number: MFCD06245357
• PubChem SID: 162038348
• PubChem CID: 2771651

CALCULATED PROPERTIES

• Acid pKa: 2.845502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38184834
• LogD (pH = 7.4): -1.3334678
• Log P: -0.34685087
• Molar Refractivity: 76.0993 cm^3
• Polarizability: 25.45976 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant