(2-hydroxyethyl)trimethylazanium hydrogen carbonate

• ChemBase ID: 108298
• Molecular Formular: C6H15NO4
• Molecular Mass: 165.1876
• Monoisotopic Mass: 165.10010797
• SMILES: OC(=O)[O-].C[N+](C)(C)CCO
• Canonical SMILES: [O-]C(=O)O.OCC[N+](C)(C)C
• InChI: 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
• InChIKey: DQKGOGJIOHUEGK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyethyl)trimethylazanium hydrogen carbonate
• IUPAC Traditional name: choline bicarbonate
• Synonyms: CHOLINE BICARBONATE, 45% SOLUTION; 2-Hydroxyethyl)trimethylammonium bicarbonate; Choline bicarbonate

Database IDs

• CAS Number: 78-73-9
• EC Number: 201-137-0
• MDL Number: MFCD00031689
• PubChem SID: 162095473; 24892967
• PubChem CID: 6552

CALCULATED PROPERTIES

• Acid pKa: 13.968714
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.662269
• LogD (pH = 7.4): -4.6622667
• Log P: -4.662269
• Molar Refractivity: 42.194 cm^3
• Polarizability: 12.021414 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.17 g/mL at 25 °C(lit.)

Safety Information

• Storage Temperature: 2-8°C

DETAILS

MP Biomedicals - 05206854

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C7519

Application
An alkaline intermediate useful for preparing salts.
Biochem/physiol Actions
Acyl group acceptor
Other Notes
Note: The bicarbonate converts to the carbonate with release of CO2 on aging.
包装
100, 250, 500 mL in glass bottle
Substrates
Choline acetyltransferase substrate