methyl 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoate

• ChemBase ID: 118718
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C8H10N2O4/c1-14-7(12)3-5-10-4-2-6(11)9-8(10)13/h2,4H,3,5H2,1H3,(H,9,11,13)
• InChIKey: WFCIIRXTEXKYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoate
• Synonyms: methyl 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoate

Database IDs

• MDL Number: MFCD08143647
• PubChem SID: 162102810
• PubChem CID: 7536486

CALCULATED PROPERTIES

• Acid pKa: 9.7619705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7707483
• LogD (pH = 7.4): -0.7725864
• Log P: -0.77072483
• Molar Refractivity: 46.4191 cm^3
• Polarizability: 17.845062 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.157

Product Information

• Purity: 95+%