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

• ChemBase ID: 265650
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: N1c2c(NCC1=O)ccnc2
• Canonical SMILES: O=C1CNc2c(N1)cncc2
• InChI: InChI=1S/C7H7N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-3,9H,4H2,(H,10,11)
• InChIKey: MJNNGMNZUQSJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11600224
• PubChem SID: 164321560
• PubChem CID: 18645755

CALCULATED PROPERTIES

• Acid pKa: 11.970547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8079242
• LogD (pH = 7.4): -1.415446
• Log P: -0.8326091
• Molar Refractivity: 42.3988 cm^3
• Polarizability: 14.744751 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.733

Product Information

• Purity: 95%