Acosamine , CAS No.41094-24-0

CAS: 41094-24-0 Cat. No.: A1272428 PubChem CID: 170464

Storage

Room temperature

Shipped In

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Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

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Nomes e identificadores

• Sorrisos canónicos: CC(C(C(CC=O)N)O)O
• IUPAC Name: (3S,4R,5S)-3-amino-4,5-dihydroxyhexanal
• InChIKey: WPJRFCZKZXBUNI-ZLUOBGJFSA-N
• INCHI: 1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5-,6-/m0/s1
• SMILES isoméricas: C[C@@H]([C@@H]([C@H](CC=O)N)O)O
• CAS alternativo: 41094-24-0
• PubChem CID: 170464
• Termos de entrada MeSH: 6,6,6-trifluoro-L-acosamine;acosamine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Amines
        • Level5 Alkanolamines
          • Level6 1,3-aminoalcohols

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Alkanolamines
• Direct Parent: 1,3-aminoalcohols
• Alternative Parents: Alpha-hydrogen aldehydes Secondary alcohols 1,2-diols 1,2-aminoalcohols Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-aminoalcohol - Alpha-hydrogen aldehyde - 1,2-aminoalcohol - 1,2-diol - Secondary alcohol - Organic oxygen compound - Primary amine - Organooxygen compound - Primary aliphatic amine - Carbonyl group - Hydrocarbon derivative - Aldehyde - Alcohol - Organic oxide - Organopnictogen compound - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom.
• 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

Propriedades químicas e físicas

• Peso molecular: 147.170 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 147.09 Da
• Monoisotopic Mass: 147.09 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 107.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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