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

• ChemBase ID: 271614
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: N1C(=O)CNc2c1cccn2
• Canonical SMILES: O=C1CNc2c(N1)cccn2
• InChI: InChI=1S/C7H7N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-3H,4H2,(H,8,9)(H,10,11)
• InChIKey: HIGOCZJARKJCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08062757
• PubChem SID: 164327524
• PubChem CID: 13578751

CALCULATED PROPERTIES

• Acid pKa: 12.017075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.731678
• LogD (pH = 7.4): -0.25042555
• Log P: -0.23815157
• Molar Refractivity: 42.7123 cm^3
• Polarizability: 14.748865 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.733

Product Information

• Purity: 95%