5H,6H-pyrido[2,3-b]pyrazin-6-one

• ChemBase ID: 68318
• Molecular Formular: C7H5N3O
• Molecular Mass: 147.1341
• Monoisotopic Mass: 147.0432618
• SMILES: c12c(nccn1)ccc(=O)[nH]2
• Canonical SMILES: O=c1ccc2c([nH]1)nccn2
• InChI: InChI=1S/C7H5N3O/c11-6-2-1-5-7(10-6)9-4-3-8-5/h1-4H,(H,9,10,11)
• InChIKey: KGCASACLSNTYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H-pyrido[2,3-b]pyrazin-6-one
• IUPAC Traditional name: 5H-pyrido[2,3-b]pyrazin-6-one
• Synonyms: Pyrido[2,3-b]pyrazin-6(5H)-one

Database IDs

• CAS Number: 35808-45-8
• MDL Number: MFCD13193474
• PubChem SID: 162034050
• PubChem CID: 13465140

CALCULATED PROPERTIES

• Acid pKa: 11.57928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.010085503
• LogD (pH = 7.4): -0.010111199
• Log P: -0.010083875
• Molar Refractivity: 40.8318 cm^3
• Polarizability: 14.3925085 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%