6-methyl-2-oxo-2,3-dihydropyrimidine-4-carboxylic acid

• ChemBase ID: 259001
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1([nH]c(=O)nc(c1)C)C(=O)O
• Canonical SMILES: Cc1nc(=O)[nH]c(c1)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-3-2-4(5(9)10)8-6(11)7-3/h2H,1H3,(H,9,10)(H,7,8,11)
• InChIKey: JQTKKTAJDBMMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-2,3-dihydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-oxo-3H-pyrimidine-4-carboxylic acid
• Synonyms: 6-methyl-2-oxo-2,3-dihydropyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD05864589
• PubChem SID: 164314911
• PubChem CID: 28799510

CALCULATED PROPERTIES

• Acid pKa: 3.7153075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5467105
• LogD (pH = 7.4): -4.062015
• Log P: -0.76270485
• Molar Refractivity: 36.8606 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: 209 - 211°C
• Hydrophobicity(logP): -0.835

Product Information

• Purity: 95%