7-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one

• ChemBase ID: 237194
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: N1c2c(NCC1=O)ncc(c2)C
• Canonical SMILES: Cc1cc2NC(=O)CNc2nc1
• InChI: InChI=1S/C8H9N3O/c1-5-2-6-8(9-3-5)10-4-7(12)11-6/h2-3H,4H2,1H3,(H,9,10)(H,11,12)
• InChIKey: CHTPIYCJJPAFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one
• IUPAC Traditional name: 7-methyl-1H,3H,4H-pyrido[2,3-b]pyrazin-2-one
• Synonyms: 7-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one

Database IDs

• MDL Number: MFCD08062973
• PubChem SID: 164293104
• PubChem CID: 55252941

CALCULATED PROPERTIES

• Acid pKa: 12.018883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4865252
• LogD (pH = 7.4): 0.24529342
• Log P: 0.27526984
• Molar Refractivity: 47.7535 cm^3
• Polarizability: 16.506063 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.232

Product Information

• Purity: 95%