(3-(Phenoxymethyl)-1,2,4-oxadiazol-5-yl)methanamine hydrochloride , CAS No.1235666-65-5

CAS: 1235666-65-5 Cat. No.: P1278901 Número EC: 192-133-7 PubChem CID: 51051929

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)OCC2=NOC(=N2)CN.Cl
• IUPAC Name: [3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
• InChIKey: IHIBVESPOGTALH-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3O2.ClH/c11-6-10-12-9(13-15-10)7-14-8-4-2-1-3-5-8;/h1-5H,6-7,11H2;1H
• Isómeros SMILES: C1=CC=C(C=C1)OCC2=NOC(=N2)CN.Cl
• PubChem CID: 51051929

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Aralkylamines Alkyl aryl ethers Heteroaromatic compounds 1,2,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Heteroaromatic compound - Azole - 1,2,4-oxadiazole - Oxadiazole - Oxacycle - Azacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 241.670 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 241.062 Da
• Monoisotopic Mass: 241.062 Da
• Topological Polar Surface Area: 74.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 186.000
• 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

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