5-chloropyrazine-2-carboxamide

• ChemBase ID: 67823
• Molecular Formular: C5H4ClN3O
• Molecular Mass: 157.55776
• Monoisotopic Mass: 157.00428944
• SMILES: c1(cnc(cn1)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1cnc(cn1)Cl
• InChI: InChI=1S/C5H4ClN3O/c6-4-2-8-3(1-9-4)5(7)10/h1-2H,(H2,7,10)
• InChIKey: GFEFMHWOSWUJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrazine-2-carboxamide
• IUPAC Traditional name: 5-chloropyrazine-2-carboxamide
• Synonyms: 5-Chloropyrazine-2-carboxamide; 5-Chloro-2-pyrazinecarboxamide

Database IDs

• CAS Number: 21279-64-1
• MDL Number: MFCD10686873
• PubChem SID: 162033558
• PubChem CID: 181450

CALCULATED PROPERTIES

• Acid pKa: 13.080497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40138656
• LogD (pH = 7.4): -0.40138575
• Log P: -0.40138656
• Molar Refractivity: 36.3167 cm^3
• Polarizability: 13.476621 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%