5-Chloro-2-hydroxypyridine-3-carbonitrile - ≥97% , CAS No.1048913-62-7

CAS: 1048913-62-7 Cat. No.: C179013 Molecular Weight: 154.6 EC Number: 965-421-2 PubChem CID: 14211657

GRADE & PURITY ≥97%

Synonyms

5-chloro-2-oxo-1H-pyridine-3-carbonitrile | 5-chloro-2-oxo-1,2-dihydropyridine-3-carbonitrile | SY239388 | 5-chloro-2-hydroxynicotinonitrile | J-001283 | EN300-2913237 | 5-chloro-2-hydroxypyridine-3-carbonitrile | AB63087 | AKOS013465290 | N10148 | GC-071

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-chloro-2-oxo-1H-pyridine-3-carbonitrile | 5-chloro-2-oxo-1, 2-dihydropyridine-3-carbonitrile | SY239388 | 5-chloro-2-hydroxynicotinonitrile | J-001283 | EN300-2913237 | 5-chloro-2-hydroxypyridine-3-carbonitrile | AB63087 | AKOS013465290 | N10148 | GC-071

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C(=O)NC=C1Cl)C#N
• IUPAC Name: 5-chloro-2-oxo-1H-pyridine-3-carbonitrile
• InChIKey: AKMIOMIUEDPIMY-UHFFFAOYSA-N
• INCHI: 1S/C6H3ClN2O/c7-5-1-4(2-8)6(10)9-3-5/h1,3H,(H,9,10)
• Isomeric SMILES: C1=C(C(=O)NC=C1Cl)C#N
• PubChem CID: 14211657
• Molecular Weight: 154.6

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 Dihydropyridines Aryl chlorides Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridinecarbonitrile - Dihydropyridine - Pyridinone - Aryl chloride - Aryl halide - Hydropyridine - Heteroaromatic compound - Lactam - Nitrile - Carbonitrile - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen 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: 154.550 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 153.993 Da
• Monoisotopic Mass: 153.993 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 281.000
• 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

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