1-methyl-1,2,3,4-tetrahydropyrazine-2,3-dione

• ChemBase ID: 268481
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1(=O)c(=O)[nH]ccn1C
• Canonical SMILES: O=c1n(C)cc[nH]c1=O
• InChI: InChI=1S/C5H6N2O2/c1-7-3-2-6-4(8)5(7)9/h2-3H,1H3,(H,6,8)
• InChIKey: DRAOJHYAARPEKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydropyrazine-2,3-dione
• IUPAC Traditional name: 1-methyl-4H-pyrazine-2,3-dione
• Synonyms: 1-methyl-1,2,3,4-tetrahydropyrazine-2,3-dione

Database IDs

• MDL Number: MFCD13705419
• PubChem SID: 164324391
• PubChem CID: 13366344

CALCULATED PROPERTIES

• Acid pKa: 7.9911113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0211084
• LogD (pH = 7.4): -1.106475
• Log P: -1.0198687
• Molar Refractivity: 30.1817 cm^3
• Polarizability: 11.478342 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -0.81

Product Information

• Purity: 95%