[2-(acetyloxy)ethyl]tris(2H3)methylazanium chloride

• ChemBase ID: 159205
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(OCC[N+](C)(C)C)C.[Cl-]
• Canonical SMILES: CC(=O)OCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: JUGOREOARAHOCO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)ethyl]tris(^2H₃)methylazanium chloride
• IUPAC Traditional name: [2-(acetyloxy)ethyl]tris(^2H₃)methylazanium chloride
• Synonyms: 2-(Acetyloxy)-N,N,N,-trimethylethanaminium-d9 Chloride); Acecoline-d9; Arterocoline-d9; Miochol; Ovisot; Acetylcholine-d9 Chloride

Database IDs

• CAS Number: 344298-95-9
• PubChem SID: 162253340
• PubChem CID: 45038081

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -4.2211437
• LogD (pH = 7.4): -4.2211437
• Log P: -4.2211437
• Molar Refractivity: 51.3455 cm^3
• Polarizability: 15.861634 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; Water,
• Apperance: White to Off-White Solid
• Melting Point: 137-145°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A172062

Labelled Acetylcholine Chloride, a cholinergic.

REFERENCES

• Molitor, H., et al.: J. Pharmacol. Exp. Ther., 58, 337 (1936)