(2R)-pyrrolidine-2-carbonitrile trifluoroacetate - ≥97% , CAS No.1523530-11-1

CAS: 1523530-11-1 Cat. No.: P629529 Molecular Weight: 268.33 EC Number: 816-168-0 PubChem CID: 91663961

GRADE & PURITY ≥97%

Synonyms

MFCD23703602 | AS-33804 | (R)-2-Cyanopyrrolidine trifluoroacetic acid | (R)-Pyrrolidine-2-carbonitrile 2,2,2-trifluoroacetate | (R)-2-Cyanopyrrolidine tfa | (2R)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid | 1523530-11-1 | (2R)-pyrrolidine-2-car

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MFCD23703602 | AS-33804 | (R)-2-Cyanopyrrolidine trifluoroacetic acid | (R)-Pyrrolidine-2-carbonitrile 2, 2, 2-trifluoroacetate | (R)-2-Cyanopyrrolidine tfa | (2R)-pyrrolidine-2-carbonitrile;2, 2, 2-trifluoroacetic acid | 1523530-11-1 | (2R)-pyrrolidine-2-car

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: C1CC(NC1)C#N.C(=O)(C(F)(F)F)O
• IUPAC Name: (2R)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
• InChIKey: QROMHLFLMYDBEQ-NUBCRITNSA-N
• INCHI: 1S/C5H8N2.C2HF3O2/c6-4-5-2-1-3-7-5;3-2(4,5)1(6)7/h5,7H,1-3H2;(H,6,7)/t5-;/m1./s1
• Isomeric SMILES: C1C[C@@H](NC1)C#N.C(=O)(C(F)(F)F)O
• Alternate CAS: 1523530-11-1
• PubChem CID: 91663961
• Molecular Weight: 268.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidines
• Alternative Parents: Alpha-halocarboxylic acids Alpha-aminonitriles Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Pyrrolidine - Alpha-aminonitrile - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidines. These are compounds containing a pyrrolidine ring, which 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: 210.150 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 210.062 Da
• Monoisotopic Mass: 210.062 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 183.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

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