2，2-Dichloro-1-(1-oxa-4-azaspiro[4.5]decan-4-yl)ethanone - ≥95% , CAS No.71526-07-3

CAS: 71526-07-3 Cat. No.: D708704 Molecular Weight: 252.13 EC Number: 401-130-4 PubChem CID: 3482402

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCC2(CC1)N(CCO2)C(=O)C(Cl)Cl
• IUPAC Name: 2,2-dichloro-1-(1-oxa-4-azaspiro[4.5]decan-4-yl)ethanone
• InChIKey: QWWHRELOCZEQNZ-UHFFFAOYSA-N
• INCHI: 1S/C10H15Cl2NO2/c11-8(12)9(14)13-6-7-15-10(13)4-2-1-3-5-10/h8H,1-7H2
• Isomeric SMILES: C1CCC2(CC1)N(CCO2)C(=O)C(Cl)Cl
• Alternate CAS: 71526-07-3
• PubChem CID: 3482402
• Molecular Weight: 252.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Tertiary carboxylic acid amides Oxazolidines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Oxazolidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Oxacycle - Azacycle - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 252.130 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 251.048 Da
• Monoisotopic Mass: 251.048 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 252.000
• 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: 1