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

• ChemBase ID: 114549
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: c1(c(=O)[nH]c(=O)n(c1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(c2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H8N2O4/c14-9-8(10(15)16)6-13(11(17)12-9)7-4-2-1-3-5-7/h1-6H,(H,15,16)(H,12,14,17)
• InChIKey: AYQZVCGEIWPVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17015156
• PubChem SID: 162099597
• PubChem CID: 71299801

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.8994641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9397764
• LogD (pH = 7.4): -2.87933
• Log P: 0.6135866
• Molar Refractivity: 56.7179 cm^3
• Polarizability: 21.587147 Å^3
• Polar Surface Area: 86.71 Å^2

PROPERTIES

Product Information

• Purity: 95+%