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

• ChemBase ID: 245626
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: N1c2c(NCC1=O)nccc2C
• Canonical SMILES: O=C1CNc2c(N1)c(C)ccn2
• InChI: InChI=1S/C8H9N3O/c1-5-2-3-9-8-7(5)11-6(12)4-10-8/h2-3H,4H2,1H3,(H,9,10)(H,11,12)
• InChIKey: QPFWBUBUXAJWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one
• IUPAC Traditional name: 8-methyl-1H,3H,4H-pyrido[2,3-b]pyrazin-2-one
• Synonyms: 8-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one

Database IDs

• MDL Number: MFCD08062971
• PubChem SID: 164301536
• PubChem CID: 55252939

CALCULATED PROPERTIES

• Acid pKa: 12.109481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.80969274
• LogD (pH = 7.4): 0.1880319
• Log P: 0.27526984
• Molar Refractivity: 47.7535 cm^3
• Polarizability: 16.50572 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.232

Product Information

• Purity: 95%