6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide

• ChemBase ID: 71023
• Molecular Formular: C5H4FN3O2
• Molecular Mass: 157.1025632
• Monoisotopic Mass: 157.0287546
• SMILES: c1(c(=O)[nH]cc(n1)F)C(=O)N
• Canonical SMILES: Fc1c[nH]c(=O)c(n1)C(=O)N
• InChI: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11)
• InChIKey: ZCGNOVWYSGBHAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide
• IUPAC Traditional name: 6-fluoro-3-oxo-4H-pyrazine-2-carboxamide
• Synonyms: 6-Fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide

Database IDs

• CAS Number: 259793-96-9
• PubChem SID: 162036729
• PubChem CID: 492405

CALCULATED PROPERTIES

• Acid pKa: 8.222284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.79283684
• LogD (pH = 7.4): -0.84562427
• Log P: -0.7921083
• Molar Refractivity: 42.9033 cm^3
• Polarizability: 12.140778 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95.0