{[3-(3-Pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amine trifluoroacetate , CAS No.1262773-70-5

CAS: 1262773-70-5 Cat. No.: P975770 Molecular Weight: 290.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)C2=NOC(=N2)CN.C(=O)(C(F)(F)F)O
• IUPAC Name: (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid
• InChIKey: KHDQKQUFIFSFFO-UHFFFAOYSA-N
• INCHI: 1S/C8H8N4O.C2HF3O2/c9-4-7-11-8(12-13-7)6-2-1-3-10-5-6;3-2(4,5)1(6)7/h1-3,5H,4,9H2;(H,6,7)
• Molecular Weight: 290.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Alpha-halocarboxylic acids 1,2,4-oxadiazoles Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Aralkylamine - Pyridine - 1,2,4-oxadiazole - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Azole - Oxadiazole - Heteroaromatic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organohalogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Carbonyl group - Alkyl fluoride - Organofluoride - Organooxygen compound - Alkyl halide - Primary amine - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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: 290.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 290.063 Da
• Monoisotopic Mass: 290.063 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 250.000
• 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: 2

XLogP3