6-Chloro-2-morpholinonicotinic acid - ≥97% , CAS No.305863-07-4

CAS: 305863-07-4 Cat. No.: C1010691 PubChem CID: 796224

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=C(C=CC(=N2)Cl)C(=O)O
• IUPAC Name: 6-chloro-2-morpholin-4-ylpyridine-3-carboxylic acid
• InChIKey: WZPQWSNGXVEMGE-UHFFFAOYSA-N
• INCHI: 1S/C10H11ClN2O3/c11-8-2-1-7(10(14)15)9(12-8)13-3-5-16-6-4-13/h1-2H,3-6H2,(H,14,15)
• Isomeric SMILES: C1COCCN1C2=C(C=CC(=N2)Cl)C(=O)O
• PubChem CID: 796224

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: Dialkylarylamines 2-halopyridines Aminopyridines and derivatives Aryl chlorides Morpholines Imidolactams Vinylogous amides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Dialkylarylamine - Aminopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Morpholine - Oxazinane - Imidolactam - Heteroaromatic compound - Vinylogous amide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen 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

• Molecular Weight: 242.660 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 242.046 Da
• Monoisotopic Mass: 242.046 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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