quinoxaline-6-carboxamide

• ChemBase ID: 289971
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: O=C(c1ccc2nccnc2c1)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C9H7N3O/c10-9(13)6-1-2-7-8(5-6)12-4-3-11-7/h1-5H,(H2,10,13)
• InChIKey: PPPQPLAZICCCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-6-carboxamide
• IUPAC Traditional name: quinoxaline-6-carboxamide
• Synonyms: Quinoxaline-6-carboxamide; 6-Quinoxalinecarboxamide(9CI)

Database IDs

• CAS Number: 457882-95-0
• PubChem SID: 180675502
• PubChem CID: 11240756

CALCULATED PROPERTIES

• Acid pKa: 14.358375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14970009
• LogD (pH = 7.4): 0.14971848
• Log P: 0.14971866
• Molar Refractivity: 46.5288 cm^3
• Polarizability: 18.886505 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%