[2-(acetyloxy)ethyl]trimethylazanium bromide

• ChemBase ID: 133722
• Molecular Formular: C7H16BrNO2
• Molecular Mass: 226.11144
• Monoisotopic Mass: 225.03644076
• SMILES: CC(=O)OCC[N+](C)(C)C.[Br-]
• Canonical SMILES: CC(=O)OCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: ZEHGKSPCAMLJDC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)ethyl]trimethylazanium bromide
• IUPAC Traditional name: acetylcholine bromide
• Synonyms: ACh; Acetylcholine bromide; 2-Acetoxy-N,N,N-trimethylethanaminium bromide

Database IDs

• CAS Number: 66-23-9
• EC Number: 200-622-4
• MDL Number: MFCD00011814
• Beilstein Number: 3572117
• PubChem SID: 162227999; 24891093
• PubChem CID: 65551

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: 140-143 °C(lit.)

Safety Information

• RTECS: FZ9680000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%; 95+%

DETAILS

Sigma Aldrich - A6500

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