6-(5-chloro-2-hydroxyphenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 40548
• Molecular Formular: C11H9ClN2O4
• Molecular Mass: 268.65316
• Monoisotopic Mass: 268.02508446
• SMILES: C1(=CC(NC(=O)N1)c1c(ccc(c1)Cl)O)C(=O)O
• Canonical SMILES: O=C1NC(=CC(N1)c1cc(Cl)ccc1O)C(=O)O
• InChI: InChI=1S/C11H9ClN2O4/c12-5-1-2-9(15)6(3-5)7-4-8(10(16)17)14-11(18)13-7/h1-4,7,15H,(H,16,17)(H2,13,14,18)
• InChIKey: OZNAIHQOZVSJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-chloro-2-hydroxyphenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-(5-chloro-2-hydroxyphenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-4-carboxylic acid
• Synonyms: 6-(5-Chloro-2-hydroxyphenyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid

Database IDs

• MDL Number: MFCD05021850
• PubChem SID: 162045311
• PubChem CID: 2763536

CALCULATED PROPERTIES

• Acid pKa: 3.5048258
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.192132
• LogD (pH = 7.4): -2.605422
• Log P: 0.7952463
• Molar Refractivity: 64.1889 cm^3
• Polarizability: 24.063467 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259 °C; 257-259°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%