3,4-Dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonitrile - ≥95% , CAS No.34945-66-9

CAS: 34945-66-9 Cat. No.: D1044436 Peso molecular: 161.160

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1COC2=C(N1)N=CC(=C2)C#N
• IUPAC Name: 3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonitrile
• InChIKey: YURHKHQTVHXOKY-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3O/c9-4-6-3-7-8(11-5-6)10-1-2-12-7/h3,5H,1-2H2,(H,10,11)
• Peso molecular: 161.160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Secondary amines
          • Level6 Secondary alkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Secondary amines
• Direct Parent: Secondary alkylarylamines
• Alternative Parents: Alkyl aryl ethers Pyridines and derivatives Imidolactams Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Secondary aliphatic/aromatic amine - Pyridine - Imidolactam - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Ether - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).
• 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: 161.160 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 161.059 Da
• Monoisotopic Mass: 161.059 Da
• Topological Polar Surface Area: 57.900 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