1-Butyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile - ≥97% , CAS No.39108-47-9

CAS: 39108-47-9 Cat. No.: B696133 Molecular Weight: 206.24 EC Number: 254-296-3 PubChem CID: 170159

GRADE & PURITY ≥97%

Synonyms

3-Pyridinecarbonitrile | DTXSID5068158 | 1-Butyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile 1-Butyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxonicotinonitrile | DTXCID2039596 | N-Butyl-3-cyano-6-hydroxy-4-methyl-2-pyridone | 1-butyl-6-hydroxy-4-

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

3-Pyridinecarbonitrile | DTXSID5068158 | 1-Butyl-1, 2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile 1-Butyl-1, 2-dihydro-6-hydroxy-4-methyl-2-oxonicotinonitrile | DTXCID2039596 | N-Butyl-3-cyano-6-hydroxy-4-methyl-2-pyridone | 1-butyl-6-hydroxy-4-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCN1C(=O)C=C(C(=C1O)C#N)C
• IUPAC Name: 1-butyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
• InChIKey: JSCJSXHNBIXPBU-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O2/c1-3-4-5-13-10(14)6-8(2)9(7-12)11(13)15/h6,15H,3-5H2,1-2H3
• Isomeric SMILES: CCCCN1C(=O)C=C(C(=C1O)C#N)C
• PubChem CID: 170159
• Molecular Weight: 206.24

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 Hydroxypyridines Dihydropyridines Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridinecarbonitrile - Methylpyridine - Hydroxypyridine - Pyridinone - Dihydropyridine - Hydropyridine - Heteroaromatic compound - Lactam - Azacycle - Nitrile - Carbonitrile - 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: 206.240 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 206.106 Da
• Monoisotopic Mass: 206.106 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 385.000
• 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