2-(Chloromethyl)pyridine hydrochloride - ≥98% , CAS No.6959-47-3

CAS: 6959-47-3 Cat. No.: C117226 Molecular Weight: 164.03 Beilstein Registry Number: 3689155 EC Number: 230-149-9 PubChem CID: 23392

GRADE & PURITY ≥98%

Synonyms

2-(Chloromethyl)pyridine (hydrochloride) | 2-(Chloromethyl)pyridine, hydrochloride | 2-Picolylchloridehydrochloride | 2-(CHLOROMETHYL)PYRIDINE HYDROCHLORIDE | 2-Chloromethylpyridine hydrochloride | 2-Chloromethyl-pyridine hydrochloride | 2-chloromethyl-py

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

2-(Chloromethyl)pyridine hydrochloride was used as reagent in base catalyzed alkylation of p-tert-butylcalix[6]arene and p-tert-butylcalix[5]arene in DMF. It was used in the synthesis of Gd3+ diethylenetriaminepentaacetic acid bisamide complex, a Zn2+-sensitive magnetic resonance imaging contrast agent.

Specifications

Synonyms

2-(Chloromethyl)pyridine (hydrochloride) | 2-(Chloromethyl)pyridine, hydrochloride | 2-Picolylchloridehydrochloride | 2-(CHLOROMETHYL)PYRIDINE HYDROCHLORIDE | 2-Chloromethylpyridine hydrochloride | 2-Chloromethyl-pyridine hydrochloride | 2-chloromethyl-py

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)CCl.Cl
• IUPAC Name: 2-(chloromethyl)pyridine;hydrochloride
• InChIKey: JPMRGPPMXHGKRO-UHFFFAOYSA-N
• INCHI: 1S/C6H6ClN.ClH/c7-5-6-3-1-2-4-8-6;/h1-4H,5H2;1H
• Isomeric SMILES: C1=CC=NC(=C1)CCl.Cl
• WGK Germany: 3
• RTECS: US6825000
• PubChem CID: 23392
• UN Number: 3261
• Packing Group: I
• Molecular Weight: 164.03
• Beilstein: 3689155
• Reaxy-Rn: 3689155

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: hydrochloride - pyridinium salt

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water, acetone (10-50mg/ml), 95%ethanol (100mg/ml).
• Sensitivity: Moisture sensitive
• Melt Point(°C): 119-125°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: 65.500
• 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

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