(R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidine hydrochloride - ≥97% , CAS No.1260845-67-7

CAS: 1260845-67-7 Cat. No.: R1294904 Peso molecular: 231.69 PubChem CID: 66519187

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)F)C2CCCN2.Cl
• IUPAC Name: (2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidine;hydrochloride
• InChIKey: NIZBGGSNGPJALP-HNCPQSOCSA-N
• INCHI: 1S/C11H14FNO.ClH/c1-14-11-5-4-8(12)7-9(11)10-3-2-6-13-10;/h4-5,7,10,13H,2-3,6H2,1H3;1H/t10-;/m1./s1
• Isómeros SMILES: COC1=C(C=C(C=C1)F)[C@H]2CCCN2.Cl
• PubChem CID: 66519187
• Peso molecular: 231.69

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Fluorobenzenes Aralkylamines Alkyl aryl ethers Aryl fluorides Pyrroles Dialkylamines Azacyclic compounds Organofluorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrolidine - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aralkylamine - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Pyrrole - Azacycle - Ether - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 231.690 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 231.083 Da
• Monoisotopic Mass: 231.083 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 188.000
• 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

XLogP3