2-(Chloromethyl)-3,4-dimethoxypyridine hydrochloride - ≥98% , CAS No.72830-09-2

CAS: 72830-09-2 Cat. No.: C122391 Molecular Weight: 224.08 Beilstein Registry Number: 5360730 EC Number: 416-440-5

GRADE & PURITY ≥98%

Synonyms

SCHEMBL1002426 | 2-Chloromethyl-3,4-dimethoxy pyridine hydrochloride | 2-Chloromethyl-3,4-dimethoxy pyridine, HCl | 2-Chloromethyl-3,4-dimethoxypyridine-d7,Hydrochloride | 3,4-dimethoxy-2-chloromethylpyridine hydrochloride | A811150 | Pantoprazole Impurit

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1002426 | 2-Chloromethyl-3, 4-dimethoxy pyridine hydrochloride | 2-Chloromethyl-3, 4-dimethoxy pyridine, HCl | 2-Chloromethyl-3, 4-dimethoxypyridine-d7, Hydrochloride | 3, 4-dimethoxy-2-chloromethylpyridine hydrochloride | A811150 | Pantoprazole Impurit

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199208
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199208
• Canonical Smiles: COC1=C(C(=NC=C1)CCl)OC.Cl
• IUPAC Name: 2-(chloromethyl)-3,4-dimethoxypyridine;hydrochloride
• InChIKey: YYRIKJFWBIEEDH-UHFFFAOYSA-N
• INCHI: 1S/C8H10ClNO2.ClH/c1-11-7-3-4-10-6(5-9)8(7)12-2;/h3-4H,5H2,1-2H3;1H
• Isomeric SMILES: COC1=C(C(=NC=C1)CCl)OC.Cl
• WGK Germany: 3
• Alternate CAS: 169905-10-6
• UN Number: 3077
• Molecular Weight: 224.08
• Beilstein: 5360730
• Reaxy-Rn: 5360726
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5360726&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Pyridinium derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic chloride salts Hydrocarbon derivatives Alkyl chlorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Pyridine - Pyridinium - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Alkyl chloride - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water
• Melt Point(°C): 155°C
• Molecular Weight: 224.080 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 223.017 Da
• Monoisotopic Mass: 223.017 Da
• Topological Polar Surface Area: 31.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 134.000
• 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: 2

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