1,2-dihydropyrazin-2-one

• ChemBase ID: 294292
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: O=c1[nH]ccnc1
• Canonical SMILES: O=c1cncc[nH]1
• InChI: InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)
• InChIKey: HUTNOYOBQPAKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydropyrazin-2-one
• IUPAC Traditional name: pyrazine-2-one
• Synonyms: 2-Hydroxypyrazine

Database IDs

• CAS Number: 6270-63-9
• MDL Number: MFCD00233966
• PubChem SID: 180679823
• PubChem CID: 72758

CALCULATED PROPERTIES

• Acid pKa: 10.726779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2938809
• LogD (pH = 7.4): -0.29404557
• Log P: -0.29386413
• Molar Refractivity: 24.5813 cm^3
• Polarizability: 9.101085 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%