5-methyl-1,2-dihydropyrazin-2-one

• ChemBase ID: 287613
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: Cc1c[nH]c(=O)cn1
• Canonical SMILES: Cc1c[nH]c(=O)cn1
• InChI: InChI=1S/C5H6N2O/c1-4-2-7-5(8)3-6-4/h2-3H,1H3,(H,7,8)
• InChIKey: MJJNWPBBFIRYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 5-methyl-1H-pyrazin-2-one
• Synonyms: 2-Hydroxy-5-methylpyrazine

Database IDs

• CAS Number: 20721-17-9
• MDL Number: MFCD01693937
• PubChem SID: 180673144
• PubChem CID: 88668

CALCULATED PROPERTIES

• Acid pKa: 10.977243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0918049
• LogD (pH = 7.4): -0.091893405
• 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%