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

• ChemBase ID: 269510
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)O
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-3-7-2-4(6(10)11)5(9)8-3/h2H,1H3,(H,10,11)(H,7,8,9)
• InChIKey: CYCCXSJJYXCULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-4-oxo-3H-pyrimidine-5-carboxylic acid
• Synonyms: 2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid; 2-methyl-6-oxo-1,6-dihydro-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 18529-69-6
• MDL Number: MFCD08704418; MFCD20502660
• PubChem SID: 164325420
• PubChem CID: 295779

CALCULATED PROPERTIES

• Acid pKa: 3.6459985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7729
• LogD (pH = 7.4): -4.253674
• Log P: -0.92184085
• Molar Refractivity: 35.424 cm^3
• Polarizability: 13.418496 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310 - 312°C
• Hydrophobicity(logP): -0.582

Product Information

• Purity: 95%