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1-(2,3-Dimethylphenyl)pyrrolidine - 97%, high purity , CAS No.957065-89-3
Basic Description
Synonyms
1-(2,3-Dimethylphenyl)pyrrolidine | 957065-89-3 | 1-(2,3-Dimethyl-phenyl)-pyrrolidine | SCHEMBL23843550 | DTXSID00650327 | MFCD09878389 | AKOS006344236 | BS-22608
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolidines
Subclass
Phenylpyrrolidines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrrolidines
Alternative Parents
o-Xylenes Dialkylarylamines Aniline and substituted anilines Pyrroles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
1-phenylpyrrolidine - Tertiary aliphatic/aromatic amine - O-xylene - Xylene - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Pyrrole - Tertiary amine - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - 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.
Names and Identifiers
IUPAC Name
1-(2,3-dimethylphenyl)pyrrolidine
INCHI
InChI=1S/C12H17N/c1-10-6-5-7-12(11(10)2)13-8-3-4-9-13/h5-7H,3-4,8-9H2,1-2H3
InChIKey
OPHSFWFVNOENHP-UHFFFAOYSA-N
Smiles
CC1=C(C(=CC=C1)N2CCCC2)C
Isomeric SMILES
CC1=C(C(=CC=C1)N2CCCC2)C
Molecular Weight
175.3
Reaxy-Rn
34826097
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34826097&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
175.270 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
175.136 Da
Monoisotopic Mass
175.136 Da
Topological Polar Surface Area
3.200 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
161.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
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
1
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