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162558-52-3 molecular structure
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1-(2-ethoxy-2-oxoethyl)-6-methoxyquinolin-1-ium bromide

ChemBase ID: 132587
Molecular Formular: C14H16BrNO3
Molecular Mass: 326.18574
Monoisotopic Mass: 325.03135538
SMILES and InChIs

SMILES:
CCOC(=O)C[n+]1cccc2c1ccc(c2)OC.[Br-]
Canonical SMILES:
CCOC(=O)C[n+]1cccc2c1ccc(c2)OC.[Br-]
InChI:
InChI=1S/C14H16NO3.BrH/c1-3-18-14(16)10-15-8-4-5-11-9-12(17-2)6-7-13(11)15;/h4-9H,3,10H2,1-2H3;1H/q+1;/p-1
InChIKey:
DSLLHVISNOIYHR-UHFFFAOYSA-M

Cite this record

CBID:132587 http://www.chembase.cn/molecule-132587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-ethoxy-2-oxoethyl)-6-methoxyquinolin-1-ium bromide
IUPAC Traditional name
1-(2-ethoxy-2-oxoethyl)-6-methoxyquinolin-1-ium bromide
Synonyms
(6-Methoxyquinolinio)acetic acid ethyl ester bromide
MQAE
1-(Ethoxycarbonylmethyl)-6-methoxyquinolinium bromide
CAS Number
162558-52-3
MDL Number
MFCD00467854
PubChem SID
24869832
162226864
PubChem CID
2762651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2762651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.345903  LogD (pH = 7.4) -2.345903 
Log P -2.345903  Molar Refractivity 68.4497 cm3
Polarizability 27.827936 Å3 Polar Surface Area 39.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
177-179 °C(lit.) expand Show data source
Fluorescence
λex 350 nm; λem 460 nm in 0.1 M borate pH 8.0 (quenching with Cl-) 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
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (TLC) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C14H16BrNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 46123 external link
Other Notes
Improved chloride probe. Used to measure chloride transport in liposome membranes1
Sigma Aldrich - M0171 external link
Application
Chloride probe

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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