1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]oxazine - ≥95% , CAS No.1384430-50-5

CAS: 1384430-50-5 Cat. No.: D1228058 Peso molecular: 153.18 Número EC: 973-197-2

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: CC1=NN(C2=C1NCCO2)C
• IUPAC Name: 1,3-dimethyl-5,6-dihydro-4H-pyrazolo[3,4-b][1,4]oxazine
• InChIKey: RMRVJLDOZUHEHZ-UHFFFAOYSA-N
• INCHI: 1S/C7H11N3O/c1-5-6-7(10(2)9-5)11-4-3-8-6/h8H,3-4H2,1-2H3
• Peso molecular: 153.18

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 Pyrazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Secondary aliphatic/aromatic amine - Alkyl aryl ether - Heteroaromatic compound - Pyrazole - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - 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: 153.180 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 153.09 Da
• Monoisotopic Mass: 153.09 Da
• Topological Polar Surface Area: 39.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 153.000
• 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