2,4-dioxo-3-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

• ChemBase ID: 114157
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: n1(c(=O)c(c[nH]c1=O)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1c[nH]c(=O)n(c1=O)c1ccccc1
• InChI: InChI=1S/C11H8N2O4/c14-9-8(10(15)16)6-12-11(17)13(9)7-4-2-1-3-5-7/h1-6H,(H,12,17)(H,15,16)
• InChIKey: XPJCKTHELWCTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-3-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2,6-dioxo-1-phenyl-3H-pyrimidine-5-carboxylic acid
• Synonyms: 2,4-dioxo-3-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD16652661
• PubChem SID: 162100588
• PubChem CID: 33676046

CALCULATED PROPERTIES

• Acid pKa: 2.9604213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8854688
• LogD (pH = 7.4): -2.8662984
• Log P: 0.6135866
• Molar Refractivity: 56.7179 cm^3
• Polarizability: 21.58376 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.314
• Hydrophobicity(logP): 2.119

Product Information

• Purity: 95%; 95+%