2-(1H-imidazol-4-yl)-2-oxoacetic acid

• ChemBase ID: 193621
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: C(=O)(c1nc[nH]c1)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1c[nH]cn1
• InChI: InChI=1S/C5H4N2O3/c8-4(5(9)10)3-1-6-2-7-3/h1-2H,(H,6,7)(H,9,10)
• InChIKey: RPVXUSIQSQEAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-4-yl)-2-oxoacetic acid
• IUPAC Traditional name: 1H-imidazol-4-yl(oxo)acetic acid

Database IDs

• PubChem SID: 164249531
• PubChem CID: 1796254

CALCULATED PROPERTIES

• Acid pKa: 1.7748939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.173093
• LogD (pH = 7.4): -3.5625787
• Log P: -1.5046376
• Molar Refractivity: 30.8385 cm^3
• Polarizability: 11.595379 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds