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

• ChemBase ID: 236305
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: N1(c2c(NC(=O)C1)cncc2)C
• Canonical SMILES: CN1CC(=O)Nc2c1ccnc2
• InChI: InChI=1S/C8H9N3O/c1-11-5-8(12)10-6-4-9-3-2-7(6)11/h2-4H,5H2,1H3,(H,10,12)
• InChIKey: PVGBQFCLXSGAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21840753
• PubChem SID: 164292215
• PubChem CID: 71755688

CALCULATED PROPERTIES

• Acid pKa: 11.933719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1705173
• LogD (pH = 7.4): -0.7370072
• Log P: -0.19734336
• Molar Refractivity: 46.6336 cm^3
• Polarizability: 16.576036 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 1.125

Product Information

• Purity: 95%