hemioxalato de 2-zaspiro[3.3]heptano , CAS No.1365639-13-9

CAS: 1365639-13-9 Cat. No.: A167094 Peso molecular: 284.35

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Specifications

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Nombres e identificadores

• Sonrisas canónicas: C1CC2(C1)CNC2.C1CC2(C1)CNC2.C(=O)(C(=O)O)O
• IUPAC Name: 2-azaspiro[3.3]heptane;oxalic acid
• InChIKey: BNWFMJVKAIJDRK-UHFFFAOYSA-N
• INCHI: 1S/2C6H11N.C2H2O4/c2*1-2-6(3-1)4-7-5-6;3-1(4)2(5)6/h2*7H,1-5H2;(H,3,4)(H,5,6)
• Isómeros SMILES: C1CC2(C1)CNC2.C1CC2(C1)CNC2.C(=O)(C(=O)O)O
• Peso molecular: 284.35
• Reaxy-Rn: 37619583
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37619583&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Azetidines Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Dicarboxylic acid or derivatives - Azetidine - Carboxylic acid - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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: 284.350 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 284.174 Da
• Monoisotopic Mass: 284.174 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 150.000
• 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: 3

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