Acosamine , CAS No.41094-24-0

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

Storage

Room temperature

Shipped In

Normal

Specifications

保管条件

Room temperature

入荷

Normal

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: C[C@@H]([C@@H]([C@H](CC=O)N)O)O
• 代替CAS番号: 41094-24-0
• PubChem CID: 170464
• MeSH用語: 6,6,6-trifluoro-L-acosamine;acosamine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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