1-(2-Hydroxyethyl)-2,3,3-trimethyl-3H-indol-1-ium bromide - ≥97% , CAS No.29636-94-0

CAS: 29636-94-0 Cat. No.: H588619 Peso molecular: 284.19

GRADE & PURITY ≥97%

Synonyms

LCZC1801 | SCHEMBL18301267 | BIM-0021588.P001 | MFCD00980427 | 2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide | DTXSID20385922 | DS-19947 | (-hydroxyethyl)-2,3,3-trimethyl-3h-indolium bromide | 3H-Indolium, 1-(2-hydroxyethyl)-2,3,3-trimethyl-, bromide

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

LCZC1801 | SCHEMBL18301267 | BIM-0021588.P001 | MFCD00980427 | 2-(2, 3, 3-trimethylindol-1-ium-1-yl)ethanol;bromide | DTXSID20385922 | DS-19947 | (-hydroxyethyl)-2, 3, 3-trimethyl-3h-indolium bromide | 3H-Indolium, 1-(2-hydroxyethyl)-2, 3, 3-trimethyl-, bromide

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=[N+](C2=CC=CC=C2C1(C)C)CCO.[Br-]
• IUPAC Name: 2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide
• InChIKey: ULAPWPPOVDTKHL-UHFFFAOYSA-M
• INCHI: 1S/C13H18NO.BrH/c1-10-13(2,3)11-6-4-5-7-12(11)14(10)8-9-15;/h4-7,15H,8-9H2,1-3H3;1H/q+1;/p-1
• Isómeros SMILES: CC1=[N+](C2=CC=CC=C2C1(C)C)CCO.[Br-]
• Peso molecular: 284.19
• Reaxy-Rn: 4852919
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4852919&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Benzenoids Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic bromide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Benzenoid - Alkanolamine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic salt - Alcohol - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organic bromide salt - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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

Propiedades químicas y físicas

• Peso molecular: 284.190 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 283.057 Da
• Monoisotopic Mass: 283.057 Da
• Topological Polar Surface Area: 23.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 280.000
• 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

Referencias

1. Cao Xueling, Li Guohui, He Danfeng, Li Fei.  (2026)  Fluorescence Turn-on Detection of Food Freshness Triggered by Competitive Displacement: Determination of Histamine Content in Fish.  Food Analytical Methods,  19  (2): (89).  [PMID:] [10.1007/s12161-026-02997-x]