3,6-difluoropyrazine-2-carboxamide

• ChemBase ID: 65796
• Molecular Formular: C5H3F2N3O
• Molecular Mass: 159.0936264
• Monoisotopic Mass: 159.02441817
• SMILES: c1(cnc(c(n1)C(=O)N)F)F
• Canonical SMILES: Fc1cnc(c(n1)C(=O)N)F
• InChI: InChI=1S/C5H3F2N3O/c6-2-1-9-4(7)3(10-2)5(8)11/h1H,(H2,8,11)
• InChIKey: WIQUNYNMYIJSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-difluoropyrazine-2-carboxamide
• IUPAC Traditional name: 3,6-difluoropyrazine-2-carboxamide
• Synonyms: 3,6-Difluoropyrazine-2-carboxamide

Database IDs

• CAS Number: 356783-29-4
• MDL Number: MFCD18968604
• PubChem SID: 162031535
• PubChem CID: 22662861

CALCULATED PROPERTIES

• Acid pKa: 9.8461685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15232573
• LogD (pH = 7.4): -0.15096274
• Log P: -0.15234321
• Molar Refractivity: 32.9128 cm^3
• Polarizability: 11.195804 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%