3-(4-Methoxyphenyl)pyrrolidine oxalate - ≥95% , CAS No.96877-34-8

CAS: 96877-34-8 Cat. No.: M1042066 Molecular Weight: 177.249003 PubChem CID: 17749747

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2CCNC2.C(=O)(C(=O)O)O
• IUPAC Name: 3-(4-methoxyphenyl)pyrrolidine;oxalic acid
• InChIKey: ASQXSBPARXFOEH-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO.C2H2O4/c1-13-11-4-2-9(3-5-11)10-6-7-12-8-10;3-1(4)2(5)6/h2-5,10,12H,6-8H2,1H3;(H,3,4)(H,5,6)
• Isomeric SMILES: COC1=CC=C(C=C1)C2CCNC2.C(=O)(C(=O)O)O
• PubChem CID: 17749747
• Molecular Weight: 177.249003

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 Dicarboxylic acids and derivatives Pyrroles Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: 3-phenylpyrrolidine - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Pyrrole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Ether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen 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: 267.280 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 267.111 Da
• Monoisotopic Mass: 267.111 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 224.000
• 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: 2

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