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N-Benzyl-2-chloronicotinamide - ≥95%, high purity , CAS No.65423-28-1
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Pyridinecarboxylic acids and derivatives
Intermediate Tree Nodes
Pyridinecarboxamides
Direct Parent
Nicotinamides
Alternative Parents
2-halopyridines Benzene and substituted derivatives Aryl chlorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nicotinamide - 2-halopyridine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
N-benzyl-2-chloropyridine-3-carboxamide
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
Smiles
C1=CC=C(C=C1)CNC(=O)C2=C(N=CC=C2)Cl
Isomeric SMILES
C1=CC=C(C=C1)CNC(=O)C2=C(N=CC=C2)Cl
PubChem CID
2794855
Molecular Weight
246.7
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
246.690 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
246.056 Da
Monoisotopic Mass
246.056 Da
Topological Polar Surface Area
42.000 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
254.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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