2-(1H-imidazol-1-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 803595
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: c1(cnc(nc1)n1cncc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1)n1cncc1
• InChI: InChI=1S/C8H6N4O2/c13-7(14)6-3-10-8(11-4-6)12-2-1-9-5-12/h1-5H,(H,13,14)
• InChIKey: KNVOSTJUXHQLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(imidazol-1-yl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(1H-IMIDAZOL-1-YL)PYRIMIDINE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9003112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.73718256
• LogD (pH = 7.4): -1.9247408
• Log P: -0.66466
• Molar Refractivity: 57.8729 cm^3
• Polarizability: 17.400215 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%