2-(4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)acetic acid

• ChemBase ID: 19336
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: n1(c(=O)[nH]c(cc1=O)C)CC(=O)O
• Canonical SMILES: Cc1cc(=O)n(c(=O)[nH]1)CC(=O)O
• InChI: InChI=1S/C7H8N2O4/c1-4-2-5(10)9(3-6(11)12)7(13)8-4/h2H,3H2,1H3,(H,8,13)(H,11,12)
• InChIKey: JNJTYAXYNWUABN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (4-methyl-2,6-dioxo-3H-pyrimidin-1-yl)acetic acid
• Synonyms: (4-Methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD01326529
• PubChem SID: 160982643
• PubChem CID: 13926003

CALCULATED PROPERTIES

• Acid pKa: 3.5499842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8951313
• LogD (pH = 7.4): -4.3114657
• Log P: -0.9515589
• Molar Refractivity: 42.7697 cm^3
• Polarizability: 15.808021 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false