(3S,4S)-3,4-difluoropyrrolidine hydrochloride - ≥97% , CAS No.1279037-05-6

CAS: 1279037-05-6 Cat. No.: D682961 Molecular Weight: 143.56 PubChem CID: 91800944

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

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: C1[C@@H]([C@H](CN1)F)F.Cl
• InChIKey: JDUYOMPVOXGHIR-MMALYQPHSA-N
• INCHI: 1S/C4H7F2N.ClH/c5-3-1-7-2-4(3)6;/h3-4,7H,1-2H2;1H/t3-,4-;/m0./s1
• Isomeric SMILES: C1[C@@H]([C@H](CN1)F)F.Cl
• PubChem CID: 91800944
• Molecular Weight: 143.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Nitrogen mustard compounds

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Nitrogen mustard compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrogen mustard compounds
• Alternative Parents: Pyrrolidines Dialkylamines Azacyclic compounds Organofluorides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Nitrogen mustard - Pyrrolidine - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Hydrocarbon derivative - Hydrochloride - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrogen mustard compounds. These are compounds having two beta-haloalkyl groups bound to a 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

Chemical and Physical Properties

• Molecular Weight: 143.560 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 143.031 Da
• Monoisotopic Mass: 143.031 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 58.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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