6-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazine-2,3-dione

• ChemBase ID: 118800
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: [nH]1c2nc(ccc2[nH]c(=O)c1=O)C
• Canonical SMILES: Cc1ccc2c(n1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C8H7N3O2/c1-4-2-3-5-6(9-4)11-8(13)7(12)10-5/h2-3H,1H3,(H,10,12)(H,9,11,13)
• InChIKey: WWJQZVUJFGDORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazine-2,3-dione
• IUPAC Traditional name: 6-methyl-1H,4H-pyrido[2,3-b]pyrazine-2,3-dione
• Synonyms: 6-methyl-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione

Database IDs

• PubChem SID: 162106939
• PubChem CID: 10845023

CALCULATED PROPERTIES

• Acid pKa: 9.922336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12830862
• LogD (pH = 7.4): 0.13837478
• Log P: 0.13976169
• Molar Refractivity: 47.6833 cm^3
• Polarizability: 16.623005 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.17806

Product Information

• Purity: 95+%