rac-Benzilonium Bromide , CAS No.1050-48-2

CAS: 1050-48-2 Cat. No.: R341107 Formula: C₂₂H₂₈BrNO₃ Peso molecolare: 434.37 Numero EC: 213-885-5 PubChem CID: 66247

Synonyms

Ortyn retard | 1,1-Diethyl-3-hydroxy pyrrolidinium benzil bromide | CAS-1050-48-2 | BENZILONE BROMIDE | rac-Benzilonium Bromide | 1-Ethyl-3-pyrrolidinyl benzilate ethyl bromide | NSC 107530 | Benzilone bomide | CN-20172-3 | Benzilonium bromide | 1,1-Dieth

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

Ortyn retard | 1,1-Diethyl-3-hydroxy pyrrolidinium benzil bromide | CAS-1050-48-2 | BENZILONE BROMIDE | rac-Benzilonium Bromide | 1-Ethyl-3-pyrrolidinyl benzilate ethyl bromide | NSC 107530 | Benzilone bomide | CN-20172-3 | Benzilonium bromide | 1,1-Dieth

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: CC[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CC.[Br-]
• IUPAC Name: (1,1-diethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate;bromide
• InChIKey: GGMMWVHTLAENAS-UHFFFAOYSA-M
• INCHI: 1S/C22H28NO3.BrH/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,20,25H,3-4,15-17H2,1-2H3;1H/q+1;/p-1
• Isomeri SMILES: CC[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CC.[Br-]
• PubChem CID: 66247
• Peso molecolare: 434.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: N-alkylpyrrolidines Tetraalkylammonium salts Tertiary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - N-alkylpyrrolidine - Pyrrolidine - Quaternary ammonium salt - Tetraalkylammonium salt - Tertiary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Alcohol - Organic zwitterion - Organic salt - Carbonyl group - Organic bromide salt - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 434.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 433.125 Da
• Monoisotopic Mass: 433.125 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 444.000
• 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

XLogP3

Domande frequenti

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1050-48-2, the molecular formula is C22H28BrNO3, and the molecular weight is 434.37 g/mol. InChIKey GGMMWVHTLAENAS-UHFFFAOYSA-M.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.