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

• ChemBase ID: 243030
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c12nc(ccc2NC(=O)CN1)C
• Canonical SMILES: O=C1CNc2c(N1)ccc(n2)C
• InChI: InChI=1S/C8H9N3O/c1-5-2-3-6-8(10-5)9-4-7(12)11-6/h2-3H,4H2,1H3,(H,9,10)(H,11,12)
• InChIKey: UKTYMXRERGTZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one
• IUPAC Traditional name: 6-methyl-1H,3H,4H-pyrido[2,3-b]pyrazin-2-one
• Synonyms: 6-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one

Database IDs

• MDL Number: MFCD08062972
• PubChem SID: 164298940
• PubChem CID: 55252940

CALCULATED PROPERTIES

• Acid pKa: 12.307005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1259654
• LogD (pH = 7.4): -0.16097459
• Log P: -0.10678139
• Molar Refractivity: 47.3038 cm^3
• Polarizability: 16.506641 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.232

Product Information

• Purity: 95%