(2R)-2-aminobut-3-en-1-ol，hydrochloride - ≥95% , CAS No.313995-40-3

CAS: 313995-40-3 Cat. No.: A732268 Peso molecular: 123.58 Número EC: 986-718-3 PubChem CID: 44891229

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: C=CC(CO)N.Cl
• IUPAC Name: (2R)-2-aminobut-3-en-1-ol;hydrochloride
• InChIKey: DWGZNOXQUQANQJ-PGMHMLKASA-N
• INCHI: 1S/C4H9NO.ClH/c1-2-4(5)3-6;/h2,4,6H,1,3,5H2;1H/t4-;/m1./s1
• Isómeros SMILES: C=C[C@H](CO)N.Cl
• PubChem CID: 44891229
• Peso molecular: 123.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Quaternary ammonium salts
• Alternative Parents: Primary alcohols Organic zwitterions Organic chloride salts Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Quaternary ammonium salt - Organic oxygen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic zwitterion - Primary amine - Primary alcohol - Organooxygen compound - Primary aliphatic amine - Amine - Alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quaternary ammonium salts. These are compounds containing positively charged polyatomic ion of the structure NR4+, R being an alkyl group or an aryl 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

Propiedades químicas y físicas

• Peso molecular: 123.580 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 123.045 Da
• Monoisotopic Mass: 123.045 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 44.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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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