1-(azetidin-3-yl)-3,3-difluoro-pyrrolidine;dihydrochloride - ≥97% , CAS No.1403766-97-1

CAS: 1403766-97-1 Cat. No.: D628938 EC Number: 866-228-5 PubChem CID: 72207446

GRADE & PURITY ≥97%

Synonyms

C7H14Cl2F2N2 | 1-(AZETIDIN-3-YL)-3,3-DIFLUOROPYRROLIDINEDIHYDROCHLORIDE | SY068727 | 1-(3-AZETIDINYL)-3,3-DIFLUORO-PYRROLIDINE DIHYDROCHLORIDE | Pyrrolidine, 1-(3-azetidinyl)-3,3-difluoro-, hydrochloride (1:2) | Z3243791499 | 1-(3-Azetidinyl)-3,3-difluoro

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

C7H14Cl2F2N2 | 1-(AZETIDIN-3-YL)-3, 3-DIFLUOROPYRROLIDINEDIHYDROCHLORIDE | SY068727 | 1-(3-AZETIDINYL)-3, 3-DIFLUORO-PYRROLIDINE DIHYDROCHLORIDE | Pyrrolidine, 1-(3-azetidinyl)-3, 3-difluoro-, hydrochloride (1:2) | Z3243791499 | 1-(3-Azetidinyl)-3, 3-difluoro

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(CC1(F)F)C2CNC2.Cl.Cl
• IUPAC Name: 1-(azetidin-3-yl)-3,3-difluoropyrrolidine;dihydrochloride
• InChIKey: LMNIZKOIRDXIJB-UHFFFAOYSA-N
• INCHI: 1S/C7H12F2N2.2ClH/c8-7(9)1-2-11(5-7)6-3-10-4-6;;/h6,10H,1-5H2;2*1H
• Isomeric SMILES: C1CN(CC1(F)F)C2CNC2.Cl.Cl
• Alternate CAS: 1403766-97-1
• PubChem CID: 72207446

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass N-alkylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: N-alkylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpyrrolidines
• Alternative Parents: Trialkylamines Azetidines Dialkylamines Azacyclic compounds Organofluorides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-alkylpyrrolidine - Azetidine - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Secondary aliphatic amine - Azacycle - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Hydrochloride - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four 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

Chemical and Physical Properties

• Molecular Weight: 235.100 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 234.05 Da
• Monoisotopic Mass: 234.05 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 157.000
• 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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