N-methyl-1-(4-(5-methyl-1，2，4-oxadiazol-3-yl)phenyl)methanamine - ≥97% , CAS No.857283-77-3

CAS: 857283-77-3 Cat. No.: N710204 Peso molecular: 203.25 PubChem CID: 7162070

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=NC(=NO1)C2=CC=C(C=C2)CNC
• IUPAC Name: N-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine
• InChIKey: RRWDXYWBTQVTDH-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3O/c1-8-13-11(14-15-8)10-5-3-9(4-6-10)7-12-2/h3-6,12H,7H2,1-2H3
• Isómeros SMILES: CC1=NC(=NO1)C2=CC=C(C=C2)CNC
• PubChem CID: 7162070
• Peso molecular: 203.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Heteroaromatic compounds Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Secondary amine - Secondary aliphatic amine - Oxacycle - Amine - Hydrocarbon derivative - Organopnictogen 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 phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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: 203.240 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 203.106 Da
• Monoisotopic Mass: 203.106 Da
• Topological Polar Surface Area: 51.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 192.000
• 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