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

• ChemBase ID: 31116
• Molecular Formular: C11H9FN2O3
• Molecular Mass: 236.1991632
• Monoisotopic Mass: 236.05972038
• SMILES: C1(=CC(NC(=O)N1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: O=C1NC(=CC(N1)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C11H9FN2O3/c12-7-3-1-6(2-4-7)8-5-9(10(15)16)14-11(17)13-8/h1-5,8H,(H,15,16)(H2,13,14,17)
• InChIKey: DPMWQYJWPHGZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06328913
• PubChem SID: 160994423
• PubChem CID: 3876987

CALCULATED PROPERTIES

• Acid pKa: 3.7262056
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1360193
• LogD (pH = 7.4): -2.65726
• Log P: 0.6374689
• Molar Refractivity: 57.6196 cm^3
• Polarizability: 21.234243 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