2,6-dioxo-1-phenyl-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 114550
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: n1(c(=O)[nH]c(cc1=O)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(=O)n(c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C11H8N2O4/c14-9-6-8(10(15)16)12-11(17)13(9)7-4-2-1-3-5-7/h1-6H,(H,12,17)(H,15,16)
• InChIKey: ZBLBTVNWNGWGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03232461
• PubChem SID: 162101267
• PubChem CID: 3446510

CALCULATED PROPERTIES

• Acid pKa: 2.8931065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9052395
• LogD (pH = 7.4): -2.8331614
• Log P: 0.65397
• Molar Refractivity: 57.9489 cm^3
• Polarizability: 21.583902 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%