[2-(1,3-Benzoxazol-2-ylthio)ethyl]amine hydrochloride , CAS No.104864-11-1

CAS: 104864-11-1 Cat. No.: B937619 Peso molecular: 230.720

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)N=C(O2)SCCN.Cl
• IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)ethanamine;hydrochloride
• InChIKey: GUWFUWJYOGCEDJ-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2OS.ClH/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9;/h1-4H,5-6,10H2;1H
• Peso molecular: 230.720

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Alkylarylthioethers Benzenoids Oxazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Aryl thioether - Alkylarylthioether - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Thioether - Sulfenyl compound - Oxacycle - Azacycle - Amine - Primary amine - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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: 230.720 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 230.028 Da
• Monoisotopic Mass: 230.028 Da
• Topological Polar Surface Area: 77.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 168.000
• 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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