N-benzyl-2-chloropyridine-4-carboxamide

• ChemBase ID: 269815
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: C(=O)(NCc1ccccc1)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C13H11ClN2O/c14-12-8-11(6-7-15-12)13(17)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
• InChIKey: GPHOZXHUZVPYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloropyridine-4-carboxamide
• IUPAC Traditional name: N-benzyl-2-chloropyridine-4-carboxamide
• Synonyms: N-benzyl-2-chloropyridine-4-carboxamide

Database IDs

• MDL Number: MFCD09862951
• PubChem SID: 164325725
• PubChem CID: 15115857

CALCULATED PROPERTIES

• Acid pKa: 13.783711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3785841
• LogD (pH = 7.4): 2.3785846
• Log P: 2.3785846
• Molar Refractivity: 68.3549 cm^3
• Polarizability: 25.629854 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.868

Product Information

• Purity: 95%