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2-Chloronicotinic acid - 98%, high purity , CAS No.2942-59-8
Basic Description
Synonyms
2-Chloronicotinicacid | BCP27191 | BB 0218348 | CHEBI:194658 | NCGC00246335-01 | Nicotinic acid, 2-chloro- | 2-chloro nicotinic acid | 2chloronicotinic acid | 2-Chloronicotinic acid | 2-Chloro-nicotinic acid | EINECS 220-937-0 | NSC378 | NSC-378 | ZINCSUL
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Pyridinecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Pyridinecarboxylic acids
Alternative Parents
2-halopyridines Aryl chlorides Vinylogous halides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyridine carboxylic acid - 2-halopyridine - Aryl chloride - Aryl halide - Vinylogous halide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488185236
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488185236
IUPAC Name
2-chloropyridine-3-carboxylic acid
INCHI
InChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
InChIKey
IBRSSZOHCGUTHI-UHFFFAOYSA-N
Smiles
C1=CC(=C(N=C1)Cl)C(=O)O
Isomeric SMILES
C1=CC(=C(N=C1)Cl)C(=O)O
WGK Germany
3
Molecular Weight
157.55
Beilstein
119023
Reaxy-Rn
119023
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=119023&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solubility in water: Practically Insoluble; Degree of Solubility in water: 1.7 g/l 20 °C; Slightly soluble in Methanol; Insoluble in Benzene
Melt Point(°C)
178-180°C
Molecular Weight
157.550 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
156.993 Da
Monoisotopic Mass
156.993 Da
Topological Polar Surface Area
50.200 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
140.000
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
Citations of This Product
1.
Zhe-Ming Wu, Feng Xie, Wen Zheng, Chang-Feng Liu, Chao-Ping Lin, Ren-Chao Zheng, Yu-Guo Zheng.
(2023)
Structure-Oriented Engineering of Amidase: Modification of Twisted Access Tunnel for Efficient Synthesis of 2-Chloronicotinic Acid. ACS Catalysis,
13
(13):
(9078–9089).
2.
Yunping Zhoujin, Yuping Li, Peng-Yu Liang, Pan-Pan Zhou, Sean Parkin, Tonglei Li, Faquan Yu, Sihui Long.
(2023)
anti/gauche Conformations Lead to Polymorphism in Homologous Phenylalkylamino-Nicotinic Acids. CRYSTAL GROWTH & DESIGN,
23
(5):
(3154–3163).
3.
Yuping Li, Yang Tao, Yunping Zhoujin, Fang Zhao, Peng-Yu Liang, Sean Parkin, Tonglei Li, Pan-Pan Zhou, Sihui Long.
(2023)
π–π stacking in the polymorphism of 2-(naphthalenylamino)-nicotinic acids and a comparison with their analogues. CRYSTENGCOMM,
25
(3):
(432-443).
4.
H. Liu, X. Yang, S. Cao, F. Yu, S. Long, J. Chen, M. Zhang, S. Parkin, T. Li, Z. Yang.
(2020)
Steric Effect Determines the Formation of Lactam–Lactam Dimers or Amide C═O···NH (Lactam) Chain Motifs in N-Phenyl-2-hydroxynicotinanilides. CRYSTAL GROWTH & DESIGN,
20
(7):
(4346–4357).
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4 Citations
C2125179