N-benzyl-4-chloropyridine-2-carboxamide

• ChemBase ID: 269834
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: C(=O)(c1cc(ccn1)Cl)NCc1ccccc1
• Canonical SMILES: Clc1ccnc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C13H11ClN2O/c14-11-6-7-15-12(8-11)13(17)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
• InChIKey: XNKYZWCVSFIEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11177039
• PubChem SID: 164325744
• PubChem CID: 20137890

CALCULATED PROPERTIES

• Acid pKa: 14.148882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5442562
• LogD (pH = 7.4): 2.5442579
• Log P: 2.5442579
• Molar Refractivity: 66.9216 cm^3
• Polarizability: 25.576153 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 3.218

Product Information

• Purity: 95%