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

• ChemBase ID: 114528
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: n1(c(=O)c(c[nH]c1=O)C(=O)O)C
• Canonical SMILES: OC(=O)c1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C6H6N2O4/c1-8-4(9)3(5(10)11)2-7-6(8)12/h2H,1H3,(H,7,12)(H,10,11)
• InChIKey: HUEHCDQZTHOZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06661767
• PubChem SID: 162099460
• PubChem CID: 253771

CALCULATED PROPERTIES

• Acid pKa: 2.9606693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5426588
• LogD (pH = 7.4): -4.523636
• Log P: -1.0443718
• Molar Refractivity: 36.9403 cm^3
• Polarizability: 14.009688 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Partition Coefficient: -1.34
• Hydrophobicity(logP): -0.1

Product Information

• Purity: 95%