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22004-27-9 molecular structure
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{2-[(2-bromoacetyl)oxy]ethyl}trimethylazanium bromide

ChemBase ID: 133108
Molecular Formular: C7H15Br2NO2
Molecular Mass: 305.0075
Monoisotopic Mass: 302.94695273
SMILES and InChIs

SMILES:
C[N+](C)(C)CCOC(=O)CBr.[Br-]
Canonical SMILES:
BrCC(=O)OCC[N+](C)(C)C.[Br-]
InChI:
InChI=1S/C7H15BrNO2.BrH/c1-9(2,3)4-5-11-7(10)6-8;/h4-6H2,1-3H3;1H/q+1;/p-1
InChIKey:
AFIIOPIEVQSYHH-UHFFFAOYSA-M

Cite this record

CBID:133108 http://www.chembase.cn/molecule-133108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[(2-bromoacetyl)oxy]ethyl}trimethylazanium bromide
IUPAC Traditional name
bromoacetylcholine bromide
Synonyms
2-(2-Bromoacetyloxy)-N.,N,N-trimethylethanaminium bromide
Bromoacetylcholine bromide
CAS Number
22004-27-9
MDL Number
MFCD00078570
PubChem SID
24278282
162227385
PubChem CID
11957478

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B121 external link Add to cart Please log in.
Data Source Data ID
PubChem 11957478 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.4983046  LogD (pH = 7.4) -3.4983046 
Log P -3.4983046  Molar Refractivity 59.0822 cm3
Polarizability 18.70388 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
RTECS
FZ9902000 expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B121 external link
Application
Used as an affinity alkylating agent for nicotinic receptors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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