2-Oxa-7-azaspiro[3.5]nonane Oxalate - ≥97% , CAS No.1379811-94-5

CAS: 1379811-94-5 Cat. No.: O734764 分子式: C₉H₁₅NO₅ 分子量: 217.22 EC番号: 805-036-8 PubChem CID: 70700252

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

カノニカル・スマイル

C1CNCCC12COC2.C(=O)(C(=O)O)O

IUPAC Name

2-oxa-7-azaspiro[3.5]nonane;oxalic acid

InChIKey

KFMUWBFXUTUOEX-UHFFFAOYSA-N

INCHI

1S/C7H13NO.C2H2O4/c1-3-8-4-2-7(1)5-9-6-7;3-1(4)2(5)6/h8H,1-6H2;(H,3,4)(H,5,6)

異性体SMILES

C1CNCCC12COC2.C(=O)(C(=O)O)O

PubChem CID

70700252

分子量

217.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Dicarboxylic acids and derivatives Oxetanes Oxacyclic compounds Dialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Dicarboxylic acid or derivatives - Piperidine - Oxetane - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Azacycle - Oxacycle - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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: 217.220 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 217.095 Da
• Monoisotopic Mass: 217.095 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 173.000
• 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: 2

XLogP3