6-(4-methylphenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 39805
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: C1(=CC(NC(=O)N1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: O=C1NC(=CC(N1)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-7-2-4-8(5-3-7)9-6-10(11(15)16)14-12(17)13-9/h2-6,9H,1H3,(H,15,16)(H2,13,14,17)
• InChIKey: KQYYDIRBSOVKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylphenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-(4-methylphenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-4-carboxylic acid
• Synonyms: 6-(4-Methylphenyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid

Database IDs

• MDL Number: MFCD03425706
• PubChem SID: 161003112
• PubChem CID: 2763318

CALCULATED PROPERTIES

• Acid pKa: 4.1515894
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.35641572
• LogD (pH = 7.4): -2.0576155
• Log P: 1.0081884
• Molar Refractivity: 62.4444 cm^3
• Polarizability: 23.21979 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250 °C; 248-250°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%