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

CAS: 78-73-9 Cat. No.: C693375 Peso molecular: 165.19 Número EC: 201-137-0

GRADE & PURITY 80% aqueous solution

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

80% aqueous solution

Mecanismos bioquímicos y fisiológicos

Acyl group acceptor

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: C[N+](C)(C)CCO.C(=O)(O)[O-]
• CAS alternativo: 78-73-9
• Número NSC: 163321
• Peso molecular: 165.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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

XLogP3