Ethyl 3-azido-2-hydroxypropanoate , CAS No.144888-69-7

CAS: 144888-69-7 Cat. No.: E1237192 분자식: C₅H₉N₃O₃ 분자량: 159.14

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Specifications

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이름과 식별자

• 정식 스마일: CCOC(=O)C(CN=[N+]=[N-])O
• IUPAC Name: ethyl 3-azido-2-hydroxypropanoate
• InChIKey: JWDVPDQIXXHLCY-UHFFFAOYSA-N
• INCHI: 1S/C5H9N3O3/c1-2-11-5(10)4(9)3-7-8-6/h4,9H,2-3H2,1H3
• 분자량: 159.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • 분류 Allyl-type 1,3-dipolar organic compounds
      • Subclass Azo imides

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• 분류: Allyl-type 1,3-dipolar organic compounds
• Subclass: Azo imides
• Intermediate Tree Nodes: Not available
• Direct Parent: Azo imides
• Alternative Parents: Secondary alcohols Carboxylic acid esters Azo compounds Monocarboxylic acids and derivatives Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Azo compound - Azo imide - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as azo imides. These are n-Imides of azo compounds, analogous to azoxy compounds, having a delocalized structure.
• 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

화학 및 물리적 특성

• 분자량: 159.140 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 159.064 Da
• Monoisotopic Mass: 159.064 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 176.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1