2-oxo-6-phenyl-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 31115
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: C1(=CC(NC(=O)N1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1NC(=CC(N1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c14-10(15)9-6-8(12-11(16)13-9)7-4-2-1-3-5-7/h1-6,8H,(H,14,15)(H2,12,13,16)
• InChIKey: JAGRUSXXRNCWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-phenyl-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-6-phenyl-3,6-dihydro-1H-pyrimidine-4-carboxylic acid
• Synonyms: 2-Oxo-6-phenyl-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06328810
• PubChem SID: 160994422
• PubChem CID: 3542508

CALCULATED PROPERTIES

• Acid pKa: 4.0431805
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9733044
• LogD (pH = 7.4): -2.6390142
• Log P: 0.49476692
• Molar Refractivity: 57.4032 cm^3
• Polarizability: 21.463343 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false