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

• ChemBase ID: 269935
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: [nH]1c(=O)c(nc2c1nccc2)C
• Canonical SMILES: O=c1[nH]c2ncccc2nc1C
• InChI: InChI=1S/C8H7N3O/c1-5-8(12)11-7-6(10-5)3-2-4-9-7/h2-4H,1H3,(H,9,11,12)
• InChIKey: FQYPXESCIKDICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11107149
• PubChem SID: 164325845
• PubChem CID: 14916649

CALCULATED PROPERTIES

• Acid pKa: 11.0603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60464007
• LogD (pH = 7.4): 0.6056362
• Log P: 0.60574037
• Molar Refractivity: 47.1112 cm^3
• Polarizability: 16.15287 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.181

Product Information

• Purity: 95%