3-methyl-1,2-dihydropyrazin-2-one

• ChemBase ID: 294286
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: O=c1c(C)ncc[nH]1
• Canonical SMILES: O=c1[nH]ccnc1C
• InChI: InChI=1S/C5H6N2O/c1-4-5(8)7-3-2-6-4/h2-3H,1H3,(H,7,8)
• InChIKey: LDQRWMQHTORUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-methyl-1H-pyrazin-2-one
• Synonyms: 3-Methylpyrazin-2(1H)-one

Database IDs

• CAS Number: 19838-07-4
• MDL Number: MFCD01646120
• PubChem SID: 180679817
• PubChem CID: 88276

CALCULATED PROPERTIES

• Acid pKa: 10.979382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.32649487
• LogD (pH = 7.4): -0.3265833
• Log P: -0.3264818
• Molar Refractivity: 29.071 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: 96%