N-(4-amino-2,6-dichlorophenyl)pyrazine-2-carboxamide

• ChemBase ID: 275920
• Molecular Formular: C11H8Cl2N4O
• Molecular Mass: 283.11342
• Monoisotopic Mass: 282.00751626
• SMILES: c1(NC(=O)c2nccnc2)c(cc(cc1Cl)N)Cl
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Cl)NC(=O)c1cnccn1
• InChI: InChI=1S/C11H8Cl2N4O/c12-7-3-6(14)4-8(13)10(7)17-11(18)9-5-15-1-2-16-9/h1-5H,14H2,(H,17,18)
• InChIKey: HDTIXAFOBHHHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2,6-dichlorophenyl)pyrazine-2-carboxamide
• IUPAC Traditional name: N-(4-amino-2,6-dichlorophenyl)pyrazine-2-carboxamide
• Synonyms: N-(4-amino-2,6-dichlorophenyl)pyrazine-2-carboxamide

Database IDs

• MDL Number: MFCD09043065
• PubChem SID: 164331830
• PubChem CID: 16770775

CALCULATED PROPERTIES

• Acid pKa: 8.688099
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3941194
• LogD (pH = 7.4): 1.3740882
• Log P: 1.3947995
• Molar Refractivity: 71.2157 cm^3
• Polarizability: 26.165598 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.354

Product Information

• Purity: 95%