Benzalkonium chloride solution - PharmPure™, 50% (aqueous solution) , CAS No.63449-41-2

CAS: 63449-41-2 Cat. No.: B433173 Fórmula: C₆H₅CH₂N(CH₃)₂RCl (R=C₈H₁₇ to C₁₈H₃₇) Beilstein Registry Number: 4062599 Número EC: 264-151-6

GRADE & PURITY PharmPure™, 50% (aqueous solution)

Synonyms

Benzyldimethyldecylammonium chloride | BENZYLDECYLDIMETHYLAMMONIUM CHLORIDE | decyldimethylbenzyl ammonium chloride | benzyl-decyl-dimethylazanium;chloride | FT-0629866 | C8-18-Alkydimethylbenzyl ammonium chlorides | CCRIS 4586 | DTXSID7040780 | Benzalkon

Storage

Room temperature,Argon charged

Shipped In

Normal

Descripción general

Benzalkonium chloride is typically used as preservative in liquid formulations, e.g. for topic, ophthalmic, nasal and parenteral applications. It is effective against a wide range of bacteria, yeast and fungi. Due to a defined C12:C14 ratio with high batch-to-batch consistency, Benzalkonium chloride  PharmPure™ Apex provides higher solubility and antimicrobial activity. It can be used in combination with thimerosal, disodium edetate and benzyl alcohol to further increase antimicrobial activity.

Specifications

Sinónimos

Benzyldimethyldecylammonium chloride | BENZYLDECYLDIMETHYLAMMONIUM CHLORIDE | decyldimethylbenzyl ammonium chloride | benzyl-decyl-dimethylazanium;chloride | FT-0629866 | C8-18-Alkydimethylbenzyl ammonium chlorides | CCRIS 4586 | DTXSID7040780 | Benzalkon

Especificaciones y pureza

PharmPure™, 50% (aqueous solution)

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

Normal

Grado

PharmPure™

Nombres e identificadores

Sonrisas canónicas

[Cl-].CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1

IUPAC Name

benzyl-decyl-dimethylazanium;chloride

InChIKey

TTZLKXKJIMOHHG-UHFFFAOYSA-M

INCHI

1S/C19H34N.ClH/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19;/h11-13,15-16H,4-10,14,17-18H2,1-3H3;1H/q+1;/p-1

Isómeros SMILES

CCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]

WGK Alemania

2

CAS alternativo

8001-54-5

Número ONU

3267

Grupo de embalaje

I

Beilstein

4062599

Reaxy-Rn

3578562

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3578562&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Alkyldimethylbenzylammonium halides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Alkyldimethylbenzylammonium halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyldimethylbenzylammonium chlorides
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Tetraalkylammonium salts Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyldimethylbenzylammonium chloride - Phenylmethylamine - Benzylamine - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyldimethylbenzylammonium chlorides. These are organic compounds consisting of a quaternary ammonium group substituted with a benzyl group, two methyl groups as well as an alkyl chain. These compounds also contain a chlorine ion and have the general structure R1[N+](CH3)(CH3)R2.[Cl-], where R1 = benzyl group and R2 = alkyl chain.
• 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

Objetivos asociados (humanos)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Peso molecular: 311.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 11
• Exact Mass: 311.238 Da
• Monoisotopic Mass: 311.238 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 216.000
• 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: 2

XLogP3