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

• ChemBase ID: 40555
• Molecular Formular: C11H8Cl2N2O3
• Molecular Mass: 287.09882
• Monoisotopic Mass: 285.99119749
• SMILES: C1(=CC(NC(=O)N1)c1c(cc(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: O=C1NC(=CC(N1)c1ccc(cc1Cl)Cl)C(=O)O
• InChI: InChI=1S/C11H8Cl2N2O3/c12-5-1-2-6(7(13)3-5)8-4-9(10(16)17)15-11(18)14-8/h1-4,8H,(H,16,17)(H2,14,15,18)
• InChIKey: WROLMQAAISVUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03425730
• PubChem SID: 162045318
• PubChem CID: 2763543

CALCULATED PROPERTIES

• Acid pKa: 3.4846964
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.30352643
• LogD (pH = 7.4): -1.677067
• Log P: 1.7028563
• Molar Refractivity: 67.0128 cm^3
• Polarizability: 25.35638 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278 °C; 276-278°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%