6-methyl-1,2-dihydropyrazin-2-one

• ChemBase ID: 294289
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: Cc1cncc(=O)[nH]1
• Canonical SMILES: Cc1cncc(=O)[nH]1
• InChI: InChI=1S/C5H6N2O/c1-4-2-6-3-5(8)7-4/h2-3H,1H3,(H,7,8)
• InChIKey: KXUOIHWSSNTEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 6-methyl-1H-pyrazin-2-one
• Synonyms: 2-Hydroxy-6-methylpyrazine

Database IDs

• CAS Number: 20721-18-0
• MDL Number: MFCD08705761
• PubChem SID: 180679820
• PubChem CID: 285725

CALCULATED PROPERTIES

• Acid pKa: 10.878958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09181288
• LogD (pH = 7.4): -0.091919355
• Log P: -0.09179141
• Molar Refractivity: 30.4004 cm^3
• Polarizability: 10.928121 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%