6-chloropyrazine-2-carboxamide

• ChemBase ID: 284578
• Molecular Formular: C5H4ClN3O
• Molecular Mass: 157.55776
• Monoisotopic Mass: 157.00428944
• SMILES: c1(nc(Cl)cnc1)C(=O)N
• Canonical SMILES: NC(=O)c1cncc(n1)Cl
• InChI: InChI=1S/C5H4ClN3O/c6-4-2-8-1-3(9-4)5(7)10/h1-2H,(H2,7,10)
• InChIKey: JEERXOCCQAMKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyrazine-2-carboxamide
• IUPAC Traditional name: 2-chloro-6-CONH2-pyrazine
• Synonyms: 6-chloropyrazine-2-carboxamide; 6-chloro-2-pyrazinecarboxamide

Database IDs

• CAS Number: 36070-79-8
• MDL Number: MFCD02258395
• PubChem SID: 180670109
• PubChem CID: 1282529

CALCULATED PROPERTIES

• Acid pKa: 12.846367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4013866
• LogD (pH = 7.4): -0.4013852
• Log P: -0.40138656
• Molar Refractivity: 36.3167 cm^3
• Polarizability: 13.476398 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.061

Product Information

• Purity: 95%; 97%; 98%