(2E)-3-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enoic acid

• ChemBase ID: 252541
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: n1(c(=O)n(cc(c1=O)/C=C/C(=O)O)C)C
• Canonical SMILES: OC(=O)/C=C/c1cn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C9H10N2O4/c1-10-5-6(3-4-7(12)13)8(14)11(2)9(10)15/h3-5H,1-2H3,(H,12,13)/b4-3+
• InChIKey: BXDMLLVPFRNSLE-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acrylic acid

Database IDs

• MDL Number: MFCD08444385
• PubChem SID: 164308451
• PubChem CID: 13163273

CALCULATED PROPERTIES

• Molar Refractivity: 52.0805 cm^3
• Polarizability: 19.172852 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.268662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6996008
• LogD (pH = 7.4): -3.4312541
• Log P: -0.44566932

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): -0.447

Product Information

• Purity: 95%