Choline-1,1,2,2-d₄bromide - ≥98 atom% D,≥98% , CAS No.285979-69-3

CAS: 285979-69-3 Cat. No.: C471988 Molecular Weight: 188.1 EC Number: 693-581-0

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

2-Hydroxy-N,N,N-trimethylethan-1-aminium-1,1,2,2-d4 bromide | trimethyl-(1,1,2,2-tetradeuterio-2-hydroxyethyl)azanium;bromide | Choline-1,1,2,2-d4 (bromide) | A935311 | Choline-1,1,2,2-d4 bromide, 98 atom % D | AKOS025295057 | Ethan-1,1,2,2-d4-aminium, 2-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-Hydroxy-N, N, N-trimethylethan-1-aminium-1, 1, 2, 2-d4 bromide | trimethyl-(1, 1, 2, 2-tetradeuterio-2-hydroxyethyl)azanium;bromide | Choline-1, 1, 2, 2-d4 (bromide) | A935311 | Choline-1, 1, 2, 2-d4 bromide, 98 atom % D | AKOS025295057 | Ethan-1, 1, 2, 2-d4-aminium, 2-

Specifications & Purity

≥98 atom% D, ≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Pubchem Sid: 504768269
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768269
• Canonical Smiles: C[N+](C)(C)CCO.[Br-]
• IUPAC Name: trimethyl-(1,1,2,2-tetradeuterio-2-hydroxyethyl)azanium;bromide
• InChIKey: JJCWKVUUIFLXNZ-HGFPCDIYSA-M
• INCHI: 1S/C5H14NO.BrH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1/i4D2,5D2
• Isomeric SMILES: [2H]C([2H])(C([2H])([2H])O)[N+](C)(C)C.[Br-]
• Molecular Weight: 188.1
• Reaxy-Rn: 3912964
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3912964&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholines
• Alternative Parents: Tetraalkylammonium salts 1,2-aminoalcohols Primary alcohols Organopnictogen compounds Organic zwitterions Organic bromide salts Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Choline - Tetraalkylammonium salt - 1,2-aminoalcohol - Alkanolamine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organic zwitterion - Primary alcohol - Organooxygen compound - Amine - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as cholines. These are organic compounds containing a N,N,N-trimethylethanolammonium cation.
• 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

• Solubility: DMF (Slightly, Heated), Water (Slightly)
• Sensitivity: Hygroscopic
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 188.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 187.051 Da
• Monoisotopic Mass: 187.051 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 46.500
• Isotope Atom Count: 4
• 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

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