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333-31-3 molecular structure
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[2-(acetyloxy)propyl]trimethylazanium bromide

ChemBase ID: 109264
Molecular Formular: C8H18BrNO2
Molecular Mass: 240.13802
Monoisotopic Mass: 239.05209082
SMILES and InChIs

SMILES:
[Br-].CC(C[N+](C)(C)C)OC(=O)C
Canonical SMILES:
CC(C[N+](C)(C)C)OC(=O)C.[Br-]
InChI:
InChI=1S/C8H18NO2.BrH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
InChIKey:
MMVPLEUBMWUYIB-UHFFFAOYSA-M

Cite this record

CBID:109264 http://www.chembase.cn/molecule-109264.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(acetyloxy)propyl]trimethylazanium bromide
IUPAC Traditional name
methacholine bromide
Synonyms
Methacholine bromide
Acetyl-β-methylcholine bromide
ACETYL-β-METHYLCHOLINE BROMIDE
Acetyl beta-methylcholine bromide
溴化乙酰-β-甲基胆碱
CAS Number
333-31-3
EC Number
206-372-2
MDL Number
MFCD00011816
Beilstein Number
6098010
PubChem SID
162095048
24890626
PubChem CID
92754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.8045688  LogD (pH = 7.4) -3.8045688 
Log P -3.8045688  Molar Refractivity 55.7643 cm3
Polarizability 17.698172 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
147-149 °C(lit.) expand Show data source
147-151°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P264-P270-P301+P310-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
Purity
≥99% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CO2CH(CH3)CH2N(CH3)3Br expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210382 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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  • • Substrate for acetylcholinesterase.
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PATENTS

PATENTS

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INTERNET

INTERNET

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