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

• ChemBase ID: 246598
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c1(=O)c(nccn1CC)N
• Canonical SMILES: CCn1ccnc(c1=O)N
• InChI: InChI=1S/C6H9N3O/c1-2-9-4-3-8-5(7)6(9)10/h3-4H,2H2,1H3,(H2,7,8)
• InChIKey: IRMKADIQKLRPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-ethyl-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-amino-1-ethylpyrazin-2-one
• Synonyms: 3-amino-1-ethyl-1,2-dihydropyrazin-2-one

Database IDs

• MDL Number: MFCD17250490
• PubChem SID: 164302508
• PubChem CID: 62938972

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7520572
• LogD (pH = 7.4): -0.595644
• Log P: -0.5932326
• Molar Refractivity: 37.1095 cm^3
• Polarizability: 13.914051 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.675

Product Information

• Purity: 95%