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

• ChemBase ID: 114732
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: n1(c(=O)c(cn(c1=O)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1cn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C7H8N2O4/c1-8-3-4(6(11)12)5(10)9(2)7(8)13/h3H,1-2H3,(H,11,12)
• InChIKey: OQOZKHDSUDJUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxopyrimidine-5-carboxylic acid
• Synonyms: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 4869-45-8
• MDL Number: MFCD09901808
• PubChem SID: 162101096
• PubChem CID: 13052842

CALCULATED PROPERTIES

• Acid pKa: 3.0954583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.195536
• LogD (pH = 7.4): -4.2827973
• Log P: -0.82069576
• Molar Refractivity: 41.837 cm^3
• Polarizability: 15.808021 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Partition Coefficient: -1.308
• Hydrophobicity(logP): -0.067

Product Information

• Purity: 95%; 95+%