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66-23-9 molecular structure
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[2-(acetyloxy)ethyl]trimethylazanium bromide

ChemBase ID: 133722
Molecular Formular: C7H16BrNO2
Molecular Mass: 226.11144
Monoisotopic Mass: 225.03644076
SMILES and InChIs

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

Cite this record

CBID:133722 http://www.chembase.cn/molecule-133722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(acetyloxy)ethyl]trimethylazanium bromide
IUPAC Traditional name
acetylcholine bromide
Synonyms
ACh
Acetylcholine bromide
2-Acetoxy-N,N,N-trimethylethanaminium bromide
CAS Number
66-23-9
EC Number
200-622-4
MDL Number
MFCD00011814
Beilstein Number
3572117
PubChem SID
162227999
24891093
PubChem CID
65551

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 65551 external link

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
140-143 °C(lit.) expand Show data source
RTECS
FZ9680000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
Purity
≥99% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A6500 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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