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N-(tert-Butyl)isonicotinamide - ≥98%, high purity , CAS No.65321-30-4
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Pyridinecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Pyridinecarboxamides
Alternative Parents
Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyridinecarboxamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-tert-butylpyridine-4-carboxamide
INCHI
InChI=1S/C10H14N2O/c1-10(2,3)12-9(13)8-4-6-11-7-5-8/h4-7H,1-3H3,(H,12,13)
InChIKey
PKBWFGLUBMOFKU-UHFFFAOYSA-N
Smiles
CC(C)(C)NC(=O)C1=CC=NC=C1
Isomeric SMILES
CC(C)(C)NC(=O)C1=CC=NC=C1
PubChem CID
771530
Molecular Weight
178.235
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
178.230 g/mol
XLogP3
1.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
178.111 Da
Monoisotopic Mass
178.111 Da
Topological Polar Surface Area
42.000 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
178.000
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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