[2-(acetyloxy)ethyl]trimethylazanium iodide

• ChemBase ID: 102060
• Molecular Formular: C7H16INO2
• Molecular Mass: 273.11191
• Monoisotopic Mass: 273.02257676
• SMILES: [I-].CC(=O)OCC[N+](C)(C)C
• Canonical SMILES: CC(=O)OCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C7H16NO2.HI/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: SMBBQHHYSLHDHF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)ethyl]trimethylazanium iodide
• IUPAC Traditional name: acetylcholine iodide
• Synonyms: Acetylcholine iodide; (2-Acetoxyethyl)trimethylammonium iodide; 2-Acetoxy-N,N,N-trimethylethanium iodide; ACh; ACETYLCHOLINE IODIDE; 碘化乙酰胆碱

Database IDs

• CAS Number: 2260-50-6
• EC Number: 218-862-3
• MDL Number: MFCD00011815
• Beilstein Number: 3571339
• PubChem SID: 24845128; 24891162; 162088584
• PubChem CID: 75271

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

• Melting Point: 160-164°C; 161-164 °C; 161-165°C

Safety Information

• Storage Condition: 0°C
• Storage Warning: Light Sensitive & Hygroscopic
• RTECS: KH3300000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥97%; ≥99.0% (AT); 98%
• Linear Formula: (CH3)3N(I)CH2CH2OCOCH3

DETAILS

MP Biomedicals - 05202394

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100021

Crystalline

Sigma Aldrich - A7000

Biochem/physiol Actions
Endogenous neurotransmitter at cholinergic synapses; amplifies action potential of the sarcolemma thereby inducing muscle contractions.

Sigma Aldrich - 01030

Biochem/physiol Actions
Endogenous neurotransmitter at cholinergic synapses; amplifies action potential of the sarcolemma thereby inducing muscle contractions.