5-methylpyrazine-2-carboxamide

• ChemBase ID: 53171
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: c1(cnc(cn1)C(=O)N)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N
• InChI: InChI=1S/C6H7N3O/c1-4-2-9-5(3-8-4)6(7)10/h2-3H,1H3,(H2,7,10)
• InChIKey: OYBQCUZBVHFPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrazine-2-carboxamide
• IUPAC Traditional name: pyrazinecarboxamide, 5-methyl-
• Synonyms: 5-Methylpyrazine-2-carboxamide; 2-Carbamoyl-5-methylpyrazine

Database IDs

• CAS Number: 5521-57-3
• MDL Number: MFCD00190581
• PubChem SID: 162057934
• PubChem CID: 2760054

CALCULATED PROPERTIES

• Acid pKa: 13.407565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0942398
• LogD (pH = 7.4): -1.0942379
• Log P: -1.0942383
• Molar Refractivity: 35.0421 cm^3
• Polarizability: 13.189208 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%