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

• ChemBase ID: 276083
• Molecular Formular: C12H9Cl2N3O
• Molecular Mass: 282.12536
• Monoisotopic Mass: 281.01226728
• SMILES: c1(NC(=O)c2ccncc2)c(cc(cc1Cl)N)Cl
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Cl)NC(=O)c1ccncc1
• InChI: InChI=1S/C12H9Cl2N3O/c13-9-5-8(15)6-10(14)11(9)17-12(18)7-1-3-16-4-2-7/h1-6H,15H2,(H,17,18)
• InChIKey: DXZFYWAJRSLXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049906
• PubChem SID: 164331993
• PubChem CID: 16777448

CALCULATED PROPERTIES

• Acid pKa: 9.863181
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2258406
• LogD (pH = 7.4): 2.2251937
• Log P: 2.2266216
• Molar Refractivity: 73.7446 cm^3
• Polarizability: 27.003191 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 0.811

Product Information

• Purity: 95%