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2260-50-6 molecular structure
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[2-(acetyloxy)ethyl]trimethylazanium iodide

ChemBase ID: 102060
Molecular Formular: C7H16INO2
Molecular Mass: 273.11191
Monoisotopic Mass: 273.02257676
SMILES and InChIs

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

Cite this record

CBID:102060 http://www.chembase.cn/molecule-102060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.2211437  LogD (pH = 7.4) -4.2211437 
Log P -4.2211437  Molar Refractivity 51.3455 cm3
Polarizability 15.861634 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160-164°C expand Show data source
161-164 °C expand Show data source
161-165°C expand Show data source
Storage Condition
0°C expand Show data source
Storage Warning
Light Sensitive & Hygroscopic expand Show data source
RTECS
KH3300000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥97% expand Show data source
≥99.0% (AT) expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
(CH3)3N(I)CH2CH2OCOCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202394 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02100021 external link
Crystalline
Sigma Aldrich - A7000 external link
Biochem/physiol Actions
Endogenous neurotransmitter at cholinergic synapses; amplifies action potential of the sarcolemma thereby inducing muscle contractions.
Sigma Aldrich - 01030 external link
Biochem/physiol Actions
Endogenous neurotransmitter at cholinergic synapses; amplifies action potential of the sarcolemma thereby inducing muscle contractions.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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