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

• ChemBase ID: 118802
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: n1(c(=O)c(nc2c1nccc2)Cl)C
• Canonical SMILES: Clc1nc2cccnc2n(c1=O)C
• InChI: InChI=1S/C8H6ClN3O/c1-12-7-5(3-2-4-10-7)11-6(9)8(12)13/h2-4H,1H3
• InChIKey: MWCFAYSPSOMQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106940
• PubChem CID: 13474231

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90564656
• LogD (pH = 7.4): 0.90567684
• Log P: 0.90567726
• Molar Refractivity: 50.5345 cm^3
• Polarizability: 18.064585 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.21706

Product Information

• Purity: 95+%