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

• ChemBase ID: 30557
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: C1(=CC(NC(=O)N1)c1ccc(cc1)O)C(=O)O
• Canonical SMILES: O=C1NC(=CC(N1)c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C11H10N2O4/c14-7-3-1-6(2-4-7)8-5-9(10(15)16)13-11(17)12-8/h1-5,8,14H,(H,15,16)(H2,12,13,17)
• InChIKey: BSCGZIGCFNPPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03001205
• PubChem SID: 160993864
• PubChem CID: 2763538

CALCULATED PROPERTIES

• Acid pKa: 3.7287087
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.5799123
• LogD (pH = 7.4): -3.1060445
• Log P: 0.19120161
• Molar Refractivity: 59.3841 cm^3
• Polarizability: 22.119267 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%