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

• ChemBase ID: 256604
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: n1(c(=O)n(ccc1=O)CC(=O)O)C
• Canonical SMILES: OC(=O)Cn1ccc(=O)n(c1=O)C
• InChI: InChI=1S/C7H8N2O4/c1-8-5(10)2-3-9(7(8)13)4-6(11)12/h2-3H,4H2,1H3,(H,11,12)
• InChIKey: JALZAYSDFUFSIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046965
• PubChem SID: 164312514
• PubChem CID: 16774570

CALCULATED PROPERTIES

• Acid pKa: 3.551821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8717582
• LogD (pH = 7.4): -4.289208
• Log P: -0.92995554
• Molar Refractivity: 41.8473 cm^3
• Polarizability: 15.808021 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): -1.961

Product Information

• Purity: 95%