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

• ChemBase ID: 241933
• Molecular Formular: C8H8ClN3O
• Molecular Mass: 197.62162
• Monoisotopic Mass: 197.03558957
• SMILES: c12N(CC(=O)Nc2ccc(n1)Cl)C
• Canonical SMILES: O=C1CN(C)c2c(N1)ccc(n2)Cl
• InChI: InChI=1S/C8H8ClN3O/c1-12-4-7(13)10-5-2-3-6(9)11-8(5)12/h2-3H,4H2,1H3,(H,10,13)
• InChIKey: XWNWOOKEOAQUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08062796
• PubChem SID: 164297843
• PubChem CID: 55252766

CALCULATED PROPERTIES

• Acid pKa: 12.039822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2212658
• LogD (pH = 7.4): 1.2213256
• Log P: 1.221336
• Molar Refractivity: 52.8132 cm^3
• Polarizability: 18.565565 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.953

Product Information

• Purity: 95%