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

• ChemBase ID: 274075
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: N1C(=O)C(Nc2c1cccn2)C
• Canonical SMILES: O=C1Nc2cccnc2NC1C
• InChI: InChI=1S/C8H9N3O/c1-5-8(12)11-6-3-2-4-9-7(6)10-5/h2-5H,1H3,(H,9,10)(H,11,12)
• InChIKey: RJOLRYKVHJWYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18836844
• PubChem SID: 164329985
• PubChem CID: 10397118

CALCULATED PROPERTIES

• Acid pKa: 11.922483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14480087
• LogD (pH = 7.4): 0.31911474
• Log P: 0.3306127
• Molar Refractivity: 47.2062 cm^3
• Polarizability: 16.58067 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 1.252

Product Information

• Purity: 95%