2-(3-Methoxyphenyl)pyrrolidine - ≥98% , CAS No.103861-77-4

CAS: 103861-77-4 Cat. No.: M165580 Molecular Weight: 177.24 EC Number: 816-819-9

GRADE & PURITY ≥98%

Synonyms

A26417 | Pyrrolidine,2-(3-methoxyphenyl)- | MFCD02663445 | DTXSID10394240 | SCHEMBL2808985 | AKOS000200862 | Z221605846 | F20163 | EN300-26378 | FT-0645666 | SY167879 | Pyrrolidine, 2-(3-methoxyphenyl)- | (RS)-2-(3-methoxy-phenyl)-pyrrolidine | J-505807 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A26417 | Pyrrolidine, 2-(3-methoxyphenyl)- | MFCD02663445 | DTXSID10394240 | SCHEMBL2808985 | AKOS000200862 | Z221605846 | F20163 | EN300-26378 | FT-0645666 | SY167879 | Pyrrolidine, 2-(3-methoxyphenyl)- | (RS)-2-(3-methoxy-phenyl)-pyrrolidine | J-505807 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762633
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762633
• Canonical Smiles: COC1=CC=CC(=C1)C2CCCN2
• IUPAC Name: 2-(3-methoxyphenyl)pyrrolidine
• InChIKey: QGKFYRMABWIOIW-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO/c1-13-10-5-2-4-9(8-10)11-6-3-7-12-11/h2,4-5,8,11-12H,3,6-7H2,1H3
• Isomeric SMILES: COC1=CC=CC(=C1)C2CCCN2
• WGK Germany: 3
• Molecular Weight: 177.24
• Reaxy-Rn: 140388
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=140388&ln=

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: Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers Pyrroles Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrolidine - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Pyrrole - Secondary amine - Ether - Secondary aliphatic amine - Azacycle - Organic nitrogen compound - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - 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: 177.240 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 177.115 Da
• Monoisotopic Mass: 177.115 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1