ethyl 3-hydroxy-3,6-dihydropyridine-1(2H)-carboxylate - ≥97% , CAS No.66643-49-0

CAS: 66643-49-0 Cat. No.: E992067 PubChem CID: 13042964

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)N1CC=CC(C1)O
• IUPAC Name: ethyl 3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
• InChIKey: HDWVZWCHYNYDFC-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO3/c1-2-12-8(11)9-5-3-4-7(10)6-9/h3-4,7,10H,2,5-6H2,1H3
• Isomeric SMILES: CCOC(=O)N1CC=CC(C1)O
• Alternate CAS: 66643-49-0
• PubChem CID: 13042964

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydropyridines
• Alternative Parents: Carbamate esters Secondary alcohols Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Hydropyridine - Carbamic acid ester - Secondary alcohol - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydropyridines. These are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.).
• 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: 171.190 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 171.09 Da
• Monoisotopic Mass: 171.09 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 191.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1