quinoxaline-2-carboxamide

• ChemBase ID: 261926
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: c1(nc2c(nc1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C9H7N3O/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-5H,(H2,10,13)
• InChIKey: CGJMVNVWQHPASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-2-carboxamide
• IUPAC Traditional name: 2-quinoxalinecarboxamide
• Synonyms: quinoxaline-2-carboxamide

Database IDs

• MDL Number: MFCD01684982
• PubChem SID: 164317836
• PubChem CID: 78857

CALCULATED PROPERTIES

• Acid pKa: 13.720098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5355664
• LogD (pH = 7.4): 0.53556913
• Log P: 0.535569
• Molar Refractivity: 46.1568 cm^3
• Polarizability: 18.894438 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.918

Product Information

• Purity: 95%