4-(6-Chloropyridin-3-YL)tetrahydro-2H-pyran-4-carboxylic acid - ≥95% , CAS No.1382486-56-7

CAS: 1382486-56-7 Cat. No.: C954641 Molecular Weight: 241.670

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCC1(C2=CN=C(C=C2)Cl)C(=O)O
• IUPAC Name: 4-(6-chloropyridin-3-yl)oxane-4-carboxylic acid
• InChIKey: KJPKKSKPJHUFPA-UHFFFAOYSA-N
• INCHI: 1S/C11H12ClNO3/c12-9-2-1-8(7-13-9)11(10(14)15)3-5-16-6-4-11/h1-2,7H,3-6H2,(H,14,15)
• Molecular Weight: 241.670

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-halopyridines
• Alternative Parents: Oxanes Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyridine - Aryl chloride - Aryl halide - Oxane - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
• 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: 241.670 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 241.051 Da
• Monoisotopic Mass: 241.051 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 266.000
• 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