3-Cyano-4,6-dimethyl-2-hydroxypyridine - ≥98%(GC) , CAS No.769-28-8

CAS: 769-28-8 Cat. No.: C123170 Molecular Weight: 148.16 Beilstein Registry Number: 130992 EC Number: 212-207-5

GRADE & PURITY ≥98%(GC)

Synonyms

3-CYANO-4,6-DIMETHYL-2(1H)-PYRIDONE | AKOS000274380 | 2-hydroxy-4,6-dimethylnicotinonitrile;4,6-Dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile | 2-hydroxy-4,6-dimethyl-pyridine-3-carbonitrile | 2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile | 3-Pyridine

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-CYANO-4, 6-DIMETHYL-2(1H)-PYRIDONE | AKOS000274380 | 2-hydroxy-4, 6-dimethylnicotinonitrile;4, 6-Dimethyl-2-oxo-1, 2-dihydropyridine-3-carbonitrile | 2-hydroxy-4, 6-dimethyl-pyridine-3-carbonitrile | 2-Hydroxy-4, 6-dimethylpyridine-3-carbonitrile | 3-Pyridine

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488184417
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184417
• Canonical Smiles: CC1=CC(=C(C(=O)N1)C#N)C
• IUPAC Name: 4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
• InChIKey: OCYMJCILWYHKAU-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
• Isomeric SMILES: CC1=CC(=C(C(=O)N1)C#N)C
• WGK Germany: 3
• RTECS: QT3046500
• Molecular Weight: 148.16
• Beilstein: 130992
• Reaxy-Rn: 473142
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=473142&ln=

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: Pyridinones Methylpyridines Dihydropyridines Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridinecarbonitrile - Dihydropyridine - Pyridinone - Methylpyridine - Hydropyridine - Heteroaromatic compound - Lactam - Azacycle - Nitrile - Carbonitrile - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen 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

• Melt Point(°C): 290°C
• Molecular Weight: 148.160 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 148.064 Da
• Monoisotopic Mass: 148.064 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 314.000
• 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