2，4-Dihydroxy-6-methylnicotinonitrile - ≥97% , CAS No.67643-17-8

CAS: 67643-17-8 Cat. No.: D733865 EC Number: 112-708-8 PubChem CID: 54720942

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=O)N1)C#N)O
• IUPAC Name: 4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• InChIKey: WMPRWVSFHGPPNE-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2O2/c1-4-2-6(10)5(3-8)7(11)9-4/h2H,1H3,(H2,9,10,11)
• Isomeric SMILES: CC1=CC(=C(C(=O)N1)C#N)O
• Alternate CAS: 67643-17-8
• PubChem CID: 54720942

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Polyhalopyridines Pyridinones Hydroxypyridines Dihydropyridines 2-halopyridines N-acyl amines Vinylogous acids Heteroaromatic compounds Lactams Nitriles Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridinecarbonitrile - Polyhalopyridine - 2-halopyridine - Hydroxypyridine - Pyridinone - Dihydropyridine - N-acyl-amine - Heteroaromatic compound - Vinylogous acid - Lactam - Carboxamide group - Azacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile 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: 150.130 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 150.043 Da
• Monoisotopic Mass: 150.043 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 317.000
• 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