1-(azetidin-3-yl)azetidine;bis(2,2,2-trifluoroacetic acid) - ≥97% , CAS No.1909335-95-0

CAS: 1909335-95-0 Cat. No.: A631014 EC Number: 861-161-8 PubChem CID: 73010560

GRADE & PURITY ≥97%

Synonyms

1-(3-Azetidinyl)azetidine ditrifluoroacetate | P19089 | 1,3'-Biazetidine bis(2,2,2-trifluoroacetate) | 1-(azetidin-3-yl)azetidine,bis(trifluoroaceticacid) | SY343927 | 1-(Azetidin-3-yl)azetidine bis(2,2,2-trifluoroacetic acid) | 1-(azetidin-3-yl)azetidine

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1-(3-Azetidinyl)azetidine ditrifluoroacetate | P19089 | 1, 3'-Biazetidine bis(2, 2, 2-trifluoroacetate) | 1-(azetidin-3-yl)azetidine, bis(trifluoroaceticacid) | SY343927 | 1-(Azetidin-3-yl)azetidine bis(2, 2, 2-trifluoroacetic acid) | 1-(azetidin-3-yl)azetidine

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(C1)C2CNC2.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
• IUPAC Name: 1-(azetidin-3-yl)azetidine;2,2,2-trifluoroacetic acid
• InChIKey: YIAHMWBONZOCGI-UHFFFAOYSA-N
• INCHI: 1S/C6H12N2.2C2HF3O2/c1-2-8(3-1)6-4-7-5-6;2*3-2(4,5)1(6)7/h6-7H,1-5H2;2*(H,6,7)
• Isomeric SMILES: C1CN(C1)C2CNC2.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
• Alternate CAS: 1909335-95-0
• PubChem CID: 73010560

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Quaternary ammonium salts
• Alternative Parents: Alpha-halocarboxylic acids Trialkylamines Carboxylic acid salts Azetidines Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organic cations
• Molecular Framework: Not available
• Substituents: Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Quaternary ammonium salt - Azetidine - Carboxylic acid salt - Tertiary amine - Tertiary aliphatic amine - Azacycle - Secondary amine - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Alkyl halide - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Alkyl fluoride - Organooxygen compound - Carbonyl group - Amine - Organic oxide - Organic oxygen compound - Organic cation - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as quaternary ammonium salts. These are compounds containing positively charged polyatomic ion of the structure NR4+, R being an alkyl group or an aryl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 340.220 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 1
• Exact Mass: 340.086 Da
• Monoisotopic Mass: 340.086 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 168.000
• 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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