3-(Chloromethyl)-5-methoxypyridine hydrochloride - ≥95% , CAS No.1801422-13-8

CAS: 1801422-13-8 Cat. No.: C980810 Molecular Weight: 194.06 EC Number: 828-019-7 PubChem CID: 118798967

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CN=CC(=C1)CCl.Cl
• IUPAC Name: 3-(chloromethyl)-5-methoxypyridine;hydrochloride
• InChIKey: JAAVRIRETDIITP-UHFFFAOYSA-N
• INCHI: 1S/C7H8ClNO.ClH/c1-10-7-2-6(3-8)4-9-5-7;/h2,4-5H,3H2,1H3;1H
• Isomeric SMILES: COC1=CN=CC(=C1)CCl.Cl
• PubChem CID: 118798967
• Molecular Weight: 194.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: O-alkylpyrimidines
• Alternative Parents: Polyhalopyridines Methylpyridines Alkyl aryl ethers Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Aldimines Organopnictogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-alkylpyrimidine - Polyhalopyridine - Methylpyridine - Alkyl aryl ether - Pyridine - Heteroaromatic compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-alkylpyrimidines. These are compounds containing a pyrimidine , which is O-alkylated at one or more ring positions.
• 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

• Molecular Weight: 194.060 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 193.006 Da
• Monoisotopic Mass: 193.006 Da
• Topological Polar Surface Area: 22.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 99.600
• 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