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1-Benzylpyridin-1-ium-3-carboxylate - ≥48%, high purity , CAS No.15990-43-9
Basic Description
Specifications & Purity
≥48%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
Not available
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Alkaloids and derivatives
Alternative Parents
Pyridinecarboxylic acids Pyridinium derivatives Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Alkaloid or derivatives - Monocyclic benzene moiety - Pyridine - Pyridinium - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
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
1-benzylpyridin-1-ium-3-carboxylate
INCHI
InChI=1S/C13H11NO2/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKey
AVWFAACIXBQMBF-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)[O-]
Isomeric SMILES
C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)[O-]
PubChem CID
85230
Molecular Weight
213.23
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
213.230 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
213.079 Da
Monoisotopic Mass
213.079 Da
Topological Polar Surface Area
44.000 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
231.000
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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