6-oxo-3,6-dihydropyrimidine-4-carboxylic acid

• ChemBase ID: 293359
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: O=C(c1cc(=O)nc[nH]1)O
• Canonical SMILES: O=c1nc[nH]c(c1)C(=O)O
• InChI: InChI=1S/C5H4N2O3/c8-4-1-3(5(9)10)6-2-7-4/h1-2H,(H,9,10)(H,6,7,8)
• InChIKey: QYGHXDAYBIFGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-3,6-dihydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-oxo-3H-pyrimidine-4-carboxylic acid
• Synonyms: 6-Hydroxypyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 6299-87-2
• MDL Number: MFCD09910318
• PubChem SID: 180678890
• PubChem CID: 239692

CALCULATED PROPERTIES

• Acid pKa: 2.841667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8726718
• LogD (pH = 7.4): -4.7396445
• Log P: -1.2711595
• Molar Refractivity: 31.9645 cm^3
• Polarizability: 11.6162 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%