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

• ChemBase ID: 284249
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1(=O)c(nccn1C)N
• Canonical SMILES: Cn1ccnc(c1=O)N
• InChI: InChI=1S/C5H7N3O/c1-8-3-2-7-4(6)5(8)9/h2-3H,1H3,(H2,6,7)
• InChIKey: YMOXKDYLIMQTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17250071
• PubChem SID: 180669780
• PubChem CID: 54595917

CALCULATED PROPERTIES

• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1162345
• LogD (pH = 7.4): -0.95258653
• Log P: -0.9500405
• Molar Refractivity: 32.3609 cm^3
• Polarizability: 12.08672 Å^3

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): -1.78

Product Information

• Purity: 95%