5,6-dimethyl-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid

• ChemBase ID: 118297
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c(c([nH]c(=O)n1)C)C)C(=O)O
• Canonical SMILES: O=c1[nH]c(C)c(c(n1)C(=O)O)C
• InChI: InChI=1S/C7H8N2O3/c1-3-4(2)8-7(12)9-5(3)6(10)11/h1-2H3,(H,10,11)(H,8,9,12)
• InChIKey: ZXECTTZQEACQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5,6-dimethyl-2-oxo-1H-pyrimidine-4-carboxylic acid
• Synonyms: 5,6-dimethyl-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09881044
• PubChem SID: 162089760
• PubChem CID: 16643877

CALCULATED PROPERTIES

• Acid pKa: 3.0105345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2860837
• LogD (pH = 7.4): -3.3067627
• Log P: 0.166886
• Molar Refractivity: 41.5264 cm^3
• Polarizability: 15.228928 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.434

Product Information

• Purity: 95+%