3-chloropyrazine-2-carboxamide

• ChemBase ID: 289896
• Molecular Formular: C5H4ClN3O
• Molecular Mass: 157.55776
• Monoisotopic Mass: 157.00428944
• SMILES: O=C(c1nccnc1Cl)N
• Canonical SMILES: NC(=O)c1nccnc1Cl
• InChI: InChI=1S/C5H4ClN3O/c6-4-3(5(7)10)8-1-2-9-4/h1-2H,(H2,7,10)
• InChIKey: YHPMRHPLAQSPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyrazine-2-carboxamide
• IUPAC Traditional name: 3-chloropyrazine-2-carboxamide
• Synonyms: 3-Chloropyrazine-2-carboxamide

Database IDs

• CAS Number: 21279-62-9
• PubChem SID: 180675427
• PubChem CID: 301266

CALCULATED PROPERTIES

• Acid pKa: 11.984997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40138644
• LogD (pH = 7.4): -0.4013765
• Log P: -0.40138656
• Molar Refractivity: 36.3167 cm^3
• Polarizability: 13.489102 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%