(R)-2-(2,5-difluorophenyl)pyrrolidine (R)-2-hydroxysuccinate - ≥95% , CAS No.1919868-77-1

CAS: 1919868-77-1 Cat. No.: R1240114 EC Number: 845-727-1 PubChem CID: 131747725

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(NC1)C2=C(C=CC(=C2)F)F.C(C(C(=O)O)O)C(=O)O
• IUPAC Name: (2R)-2-(2,5-difluorophenyl)pyrrolidine;(2R)-2-hydroxybutanedioic acid
• InChIKey: KMLXGOHWKMHXAE-SBHYBIRFSA-N
• INCHI: 1S/C10H11F2N.C4H6O5/c11-7-3-4-9(12)8(6-7)10-2-1-5-13-10;5-2(4(8)9)1-3(6)7/h3-4,6,10,13H,1-2,5H2;2,5H,1H2,(H,6,7)(H,8,9)/t10-;2-/m11/s1
• Isomeric SMILES: C1C[C@@H](NC1)C2=C(C=CC(=C2)F)F.C([C@H](C(=O)O)O)C(=O)O
• Alternate CAS: 1919868-77-1
• PubChem CID: 131747725

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Short-chain hydroxy acids and derivatives Fluorobenzenes Beta hydroxy acids and derivatives Aralkylamines Fatty acids and conjugates Dicarboxylic acids and derivatives Aryl fluorides Alpha hydroxy acids and derivatives Pyrroles Secondary alcohols Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: 2-phenylpyrrolidine - Aralkylamine - Short-chain hydroxy acid - Halobenzene - Fluorobenzene - Beta-hydroxy acid - Fatty acid - Benzenoid - Hydroxy acid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Alpha-hydroxy acid - Pyrrole - Secondary alcohol - Azacycle - Secondary amine - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. 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: 317.280 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 317.107 Da
• Monoisotopic Mass: 317.107 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 303.000
• 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

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