N-benzyl-2-chloropyridine-3-carboxamide

• ChemBase ID: 49899
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: c1(C(=O)NCc2ccccc2)c(nccc1)Cl
• Canonical SMILES: O=C(c1cccnc1Cl)NCc1ccccc1
• InChI: InChI=1S/C13H11ClN2O/c14-12-11(7-4-8-15-12)13(17)16-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)
• InChIKey: XSXUVPQJEQBSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloropyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-2-chloropyridine-3-carboxamide
• Synonyms: N-Benzyl-2-chloronicotinamide; N-Benzylpyridine-3-carboxamide; 2-Chloronicotinic acid benzylamide; N-Benzyl-2-chloronicotinamide; N3-benzyl-2-chloronicotinamide; N-苄基-2-氯烟酰胺

Database IDs

• CAS Number: 65423-28-1
• MDL Number: MFCD00831758
• PubChem SID: 162054662
• PubChem CID: 2794855

CALCULATED PROPERTIES

• Acid pKa: 13.030392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3785834
• LogD (pH = 7.4): 2.378584
• Log P: 2.3785846
• Molar Refractivity: 68.3549 cm^3
• Polarizability: 25.645304 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• RTECS: QS4030000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%