Choline bicarbonate - 80% aqueous solution , CAS No.78-73-9

CAS: 78-73-9 Cat. No.: C693375 Molecular Weight: 165.19 EC Number: 201-137-0

GRADE & PURITY 80% aqueous solution

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

80% aqueous solution

Biochemical and Physiological Mechanisms

Acyl group acceptor

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)CCO.C(=O)(O)[O-]
• IUPAC Name: hydrogen carbonate;2-hydroxyethyl(trimethyl)azanium
• InChIKey: DQKGOGJIOHUEGK-UHFFFAOYSA-M
• INCHI: 1S/C5H14NO.CH2O3/c1-6(2,3)4-5-7;2-1(3)4/h7H,4-5H2,1-3H3;(H2,2,3,4)/q+1;/p-1
• Isomeric SMILES: C[N+](C)(C)CCO.C(=O)(O)[O-]
• Alternate CAS: 78-73-9
• NSC Number: 163321
• Molecular Weight: 165.19

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 Organic carbonic acids 1,2-aminoalcohols Primary alcohols Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Choline - Tetraalkylammonium salt - 1,2-aminoalcohol - Carbonic acid - Carbonic acid derivative - Alkanolamine - Organic oxygen compound - Organic zwitterion - Primary alcohol - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Amine - Organopnictogen compound - 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

• Molecular Weight: 165.190 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 165.1 Da
• Monoisotopic Mass: 165.1 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 71.300
• 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

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