(2-hydroxyethyl)tris(2H3)methylazanium chloride

• ChemBase ID: 145971
• Molecular Formular: C5H14ClNO
• Molecular Mass: 139.62376
• Monoisotopic Mass: 139.07639175
• SMILES: C[N+](CCO)(C)C.[Cl-]
• Canonical SMILES: OCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: SGMZJAMFUVOLNK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyethyl)tris(^2H₃)methylazanium chloride
• IUPAC Traditional name: (2-hydroxyethyl)tris(^2H₃)methylazanium chloride
• Synonyms: Choline chloride-(trimethyl-d9); 2-Hydroxy-N,N,N-trimethylethanaminium-d9 Chloride; (Trimethyl-d9)(2-hydroxyethyl)ammonium Chloride; Actiron CC 6-d9; Bilineurin-d9 Chloride; Biocolina-d9; Hepacholine-d9; Lipotril-d9; Neocolina-d9; Paresan-d9; Choline-d9 Chloride; 氯化胆碱-三甲基-d9

Database IDs

• CAS Number: 61037-86-3
• MDL Number: MFCD00143968
• PubChem SID: 24872714; 162240171
• PubChem CID: 16213539

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

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: >275°C (dec.); 302-305 °C (dec.)(lit.)
• Mass Shift: M+9

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 148.50 by atom % calculation
• Linear Formula: HOCH2CH2N(CD3)3Cl

DETAILS

Sigma Aldrich - 492051

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - C432652

Labelled Choline. Lipotropic.

REFERENCES

• Hartung, C., et al.: Toxicol. Appl. Pharmacol., 12, 486 (1968)
• Sitaram, N., et al.: Life Sci., et al.: 22, 1555 (1968)