Ethyl 6-chloro-4-(methylamino)nicotinate - ≥95% , CAS No.449811-28-3

CAS: 449811-28-3 Cat. No.: E1065757 Molecular Weight: 214.65 PubChem CID: 20627001

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN=C(C=C1NC)Cl
• IUPAC Name: ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
• InChIKey: DEAFVBVKIMXSND-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClN2O2/c1-3-14-9(13)6-5-12-8(10)4-7(6)11-2/h4-5H,3H2,1-2H3,(H,11,12)
• Isomeric SMILES: CCOC(=O)C1=CN=C(C=C1NC)Cl
• PubChem CID: 20627001
• Molecular Weight: 214.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Secondary alkylarylamines Aminopyridines and derivatives 2-halopyridines Aryl chlorides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Aminopyridine - 2-halopyridine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Secondary amine - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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

• Melt Point(°C): 72-74°
• Molecular Weight: 214.650 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 214.051 Da
• Monoisotopic Mass: 214.051 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 201.000
• 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