4-(Chloromethyl)pyridine hydrochloride - ≥97% , CAS No.1822-51-1

CAS: 1822-51-1 Cat. No.: C107154 Molecular Weight: 164.03 Beilstein Registry Number: 3689154 EC Number: 217-350-7 PubChem CID: 74570

GRADE & PURITY ≥97%

Synonyms

AC-5103 | EINECS 217-350-7 | isonicotinyl chloride HCl salt | 4-(Chloromethyl)pyridinium chloride | 8620H6K4QH | NSC66483 | NSC-66483 | AS-9413 | 4-(Chloromethyl)pyridine, HCl | 4-Chloromethylpyridine hydrochloride | 4-Chloromethyl-pyridine hydrochloride

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

AC-5103 | EINECS 217-350-7 | isonicotinyl chloride HCl salt | 4-(Chloromethyl)pyridinium chloride | 8620H6K4QH | NSC66483 | NSC-66483 | AS-9413 | 4-(Chloromethyl)pyridine, HCl | 4-Chloromethylpyridine hydrochloride | 4-Chloromethyl-pyridine hydrochloride

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CN=CC=C1CCl.Cl
• IUPAC Name: 4-(chloromethyl)pyridine;hydrochloride
• InChIKey: ZDHKVKPZQKYREU-UHFFFAOYSA-N
• INCHI: 1S/C6H6ClN.ClH/c7-5-6-1-3-8-4-2-6;/h1-4H,5H2;1H
• Isomeric SMILES: C1=CN=CC=C1CCl.Cl
• WGK Germany: 3
• PubChem CID: 74570
• UN Number: 3261
• Molecular Weight: 164.03
• Beilstein: 3689154
• Reaxy-Rn: 3689154

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (750 mg/ml at 20°C), soluble in 1N HCl (2.5%), DMSO, and methanol.
• Sensitivity: Hygroscopic
• Melt Point(°C): 166-172°C
• Molecular Weight: 164.030 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 162.996 Da
• Monoisotopic Mass: 162.996 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 59.500
• 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: 2

XLogP3

References

1. Jiantao Yuan, Guojun Zhou, Jian Zhang, Xian-Ming Zhang.  (2022)  A synergetic model for implementing single-component white-light emission: a case study of zero-dimensional cadmium halides.  Materials Chemistry Frontiers,  7  (4): (705-712).  [PMID:] [10.1039/D2QM01049F]

2. Zhikai Qi, Huizhi Gao, Xudong Zhu, Zhuoya Lu, Xian-Ming Zhang.  (2022)  Blue Light-Excitable Broadband Yellow Emission in a Zero-Dimensional Hybrid Bismuth Halide with Type-II Band Alignment.  INORGANIC CHEMISTRY,      [PMID:36383707] [10.1021/acs.inorgchem.2c03409]

3. Haiping Xu, Zhizhuan Zhang, Xuehua Dong, Ling Huang, Hongmei Zeng, Zhien Lin, Guohong Zou.  (2022)  Corrugated 1D Hybrid Metal Halide [C6H7ClN]CdCl3 Exhibiting Broadband White-Light Emission.  INORGANIC CHEMISTRY,      [PMID:35263085] [10.1021/acs.inorgchem.2c00169]

4. Liu Hongmei, Chang Hong, Lv Jia, Jiang Cong, Li Zhenxi, Wang Fei, Wang Hui, Wang Mingming, Liu Chongyi, Wang Xinyu, Shao Naimin, He Bingwei, Shen Wanwan, Zhang Qiang, Cheng Yiyun.  (2016)  Screening of efficient siRNA carriers in a library of surface-engineered dendrimers.  Scientific Reports,  6  (1): (1-11).  [PMID:27121799] [10.1038/srep25069]