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

• ChemBase ID: 79101
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: [nH]1c(=O)c(=O)[nH]cc1
• Canonical SMILES: O=c1[nH]cc[nH]c1=O
• InChI: InChI=1S/C4H4N2O2/c7-3-4(8)6-2-1-5-3/h1-2H,(H,5,7)(H,6,8)
• InChIKey: CIGLZLCKRXOFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydropyrazine-2,3-dione
• IUPAC Traditional name: 1,4-dihydropyrazine-2,3-dione
• Synonyms: 2,3-Dioxo-1,2,3,4-tetrahydropyrazine; 1,4-Dihydropyrazine-2,3-dione

Database IDs

• CAS Number: 931-18-0
• MDL Number: MFCD00275454
• PubChem SID: 162043864
• PubChem CID: 2774693

CALCULATED PROPERTIES

• Acid pKa: 7.4058247
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2482914
• LogD (pH = 7.4): -1.4954499
• Log P: -1.2435448
• Molar Refractivity: 25.285 cm^3
• Polarizability: 9.667973 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store at -20°C