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203645-64-1 molecular structure
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[2-hydroxy(2H4)ethyl]tris(2H3)methylazanium bromide

ChemBase ID: 135322
Molecular Formular: C5H14BrNO
Molecular Mass: 184.07476
Monoisotopic Mass: 183.02587607
SMILES and InChIs

SMILES:
C[N+](C)(C)CCO.[Br-]
Canonical SMILES:
OCC[N+](C)(C)C.[Br-]
InChI:
InChI=1S/C5H14NO.BrH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKey:
JJCWKVUUIFLXNZ-UHFFFAOYSA-M

Cite this record

CBID:135322 http://www.chembase.cn/molecule-135322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-hydroxy(2H4)ethyl]tris(2H3)methylazanium bromide
IUPAC Traditional name
[2-hydroxy(2H4)ethyl]tris(2H3)methylazanium bromide
Synonyms
Choline-d13 bromide-(N,N,N-trimethyl-d9,1,1,2,2-d4)
溴化胆碱-d13-(N,N,N-三甲基-d9,1,1,2,2-d4)
CAS Number
203645-64-1
MDL Number
MFCD00143966
PubChem SID
162229596
PubChem CID
71309220

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
615536 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.968714  H Acceptors
H Donor LogD (pH = 5.5) -4.662269 
LogD (pH = 7.4) -4.6622667  Log P -4.662269 
Molar Refractivity 42.194 cm3 Polarizability 12.021414 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+13 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download 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
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 196.89 by atom % calculation expand Show data source
Linear Formula
HOCD2CD2N(CD3)3Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 615536 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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