Proroxan hydrochloride , CAS No.33025-33-1

CAS: 33025-33-1 Cat. No.: P1051629 PubChem CID: 36302

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1CN(CC1C2=CC=CC=C2)CCC(=O)C3=CC4=C(C=C3)OCCO4.Cl
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one;hydrochloride
• InChIKey: QQZPGRDQMBPRFY-UHFFFAOYSA-N
• INCHI: 1S/C21H23NO3.ClH/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16;/h1-7,14,18H,8-13,15H2;1H
• Isomeric SMILES: C1CN(CC1C2=CC=CC=C2)CCC(=O)C3=CC4=C(C=C3)OCCO4.Cl
• Alternate CAS: 33025-33-1,33743-96-3 (Parent)
• PubChem CID: 36302
• MeSH Entry Terms: omega-(3'-phenyl-1'-pyrrolidinyl)-6-propionylbenzo(1,4)dioxan;piroxan;pirroksan;pirroxan;proroxan;proroxan hydrochloride;pyroxan;pyrroxan

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: Benzo-1,4-dioxanes Aryl alkyl ketones Alkyl aryl ethers Aralkylamines Para dioxins N-alkylpyrrolidines Benzene and substituted derivatives Beta-amino ketones Pyrroles Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyrrolidine - Benzo-1,4-dioxane - Benzodioxane - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Beta-aminoketone - Para-dioxin - Benzenoid - N-alkylpyrrolidine - Pyrrole - Ketone - Tertiary aliphatic amine - Tertiary amine - Ether - Oxacycle - Azacycle - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrochloride - Aromatic heteropolycyclic 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: 373.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 373.144 Da
• Monoisotopic Mass: 373.144 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 448.000
• 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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