6-formyl-2-(methylsulfanyl)pyridine-3-carbonitrile - ≥95% , CAS No.175277-27-7

CAS: 175277-27-7 Cat. No.: B301162 Peso molecular: 178.21

GRADE & PURITY ≥95%

Synonyms

6-Formyl-2-(methylthio)nicotinonitrile | 6-formyl-2-(methylsulfanyl)pyridine-3-carbonitrile | 6-formyl-2-methylsulfanylpyridine-3-carbonitrile | AS-5388 | UBGVOMZGBKLUOU-UHFFFAOYSA-N | 6-Formyl-2-(methylthio)pyridine-3-carbonitrile | 3-Cyano-2-(methylthio

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

6-Formyl-2-(methylthio)nicotinonitrile | 6-formyl-2-(methylsulfanyl)pyridine-3-carbonitrile | 6-formyl-2-methylsulfanylpyridine-3-carbonitrile | AS-5388 | UBGVOMZGBKLUOU-UHFFFAOYSA-N | 6-Formyl-2-(methylthio)pyridine-3-carbonitrile | 3-Cyano-2-(methylthio

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488194035
• Sonrisas canónicas: CSC1=C(C=CC(=N1)C=O)C#N
• IUPAC Name: 6-formyl-2-methylsulfanylpyridine-3-carbonitrile
• InChIKey: UBGVOMZGBKLUOU-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2OS/c1-12-8-6(4-9)2-3-7(5-11)10-8/h2-3,5H,1H3
• Isómeros SMILES: CSC1=C(C=CC(=N1)C=O)C#N
• Peso molecular: 178.21
• Reaxy-Rn: 10246283
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10246283&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridine carboxaldehydes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridine carboxaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridine carboxaldehydes
• Alternative Parents: 3-pyridinecarbonitriles Aryl-aldehydes Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - 2-pyridine carboxaldehyde - 3-pyridinecarbonitrile - Aryl-aldehyde - Alkylarylthioether - Heteroaromatic compound - Carbonitrile - Nitrile - Thioether - Azacycle - Sulfenyl compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde 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

Propiedades químicas y físicas

• Peso molecular: 178.210 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 178.02 Da
• Monoisotopic Mass: 178.02 Da
• Topological Polar Surface Area: 79.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 210.000
• 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