6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase ID: 31848
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1(c(=O)[nH]cnc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C5H4N2O3/c8-4-3(5(9)10)1-6-2-7-4/h1-2H,(H,9,10)(H,6,7,8)
• InChIKey: JKDACPUPAMICIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-oxo-3H-pyrimidine-5-carboxylic acid
• Synonyms: 6-Oxo-1,6-dihydro-pyrimidine-5-carboxylic acid; 6-oxo-1,6-dihydro-5-pyrimidinecarboxylic acid; 6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 65754-04-3; 65754-04-3
• MDL Number: MFCD08692965; MFCD12402769
• PubChem SID: 160995155
• PubChem CID: 15136786

CALCULATED PROPERTIES

• Acid pKa: 3.4770193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9844103
• LogD (pH = 7.4): -4.356609
• Log P: -0.97053957
• Molar Refractivity: 30.9335 cm^3
• Polarizability: 11.6162 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.065

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%