3,5-dichloropyrazine-2-carboxamide

• ChemBase ID: 294524
• Molecular Formular: C5H3Cl2N3O
• Molecular Mass: 192.00282
• Monoisotopic Mass: 190.96531709
• SMILES: O=C(c1ncc(Cl)nc1Cl)N
• Canonical SMILES: NC(=O)c1ncc(nc1Cl)Cl
• InChI: InChI=1S/C5H3Cl2N3O/c6-2-1-9-3(5(8)11)4(7)10-2/h1H,(H2,8,11)
• InChIKey: UFKLYKVKEHHZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyrazine-2-carboxamide
• IUPAC Traditional name: 3,5-dichloropyrazine-2-carboxamide
• Synonyms: 3,5-Dichloropyrazine-2-carboxamide

Database IDs

• CAS Number: 312736-50-8
• MDL Number: MFCD10000837
• PubChem SID: 180680055
• PubChem CID: 22665521

CALCULATED PROPERTIES

• Acid pKa: 12.027769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4228354
• LogD (pH = 7.4): 0.4228444
• Log P: 0.4228353
• Molar Refractivity: 42.1828 cm^3
• Polarizability: 15.547489 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%