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155862-90-1 molecular structure
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1-[(4-isothiocyanatophenyl)methyl]-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium bromide

ChemBase ID: 154980
Molecular Formular: C23H18BrN3O2S
Molecular Mass: 480.37692
Monoisotopic Mass: 479.03030983
SMILES and InChIs

SMILES:
COc1ccc(cc1)c1cnc(o1)c1cc[n+](cc1)Cc1ccc(cc1)N=C=S.[Br-]
Canonical SMILES:
S=C=Nc1ccc(cc1)C[n+]1ccc(cc1)c1ncc(o1)c1ccc(cc1)OC.[Br-]
InChI:
InChI=1S/C23H18N3O2S.BrH/c1-27-21-8-4-18(5-9-21)22-14-24-23(28-22)19-10-12-26(13-11-19)15-17-2-6-20(7-3-17)25-16-29;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKey:
DMAVLRVUKGJFEU-UHFFFAOYSA-M

Cite this record

CBID:154980 http://www.chembase.cn/molecule-154980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-isothiocyanatophenyl)methyl]-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium bromide
IUPAC Traditional name
1-[(4-isothiocyanatophenyl)methyl]-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium bromide
Synonyms
N-(4-Isothiocyanatobenzyl)-4-[5-(4-methoxyphenyl)-2-oxazolyl]pyridinium bromide
CAS Number
155862-90-1
MDL Number
MFCD08702670
PubChem SID
162249118
24864704
PubChem CID
10005362

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
39753 external link Add to cart Please log in.
Data Source Data ID
PubChem 10005362 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9347137  LogD (pH = 7.4) 0.93472016 
Log P 0.9347202  Molar Refractivity 129.0199 cm3
Polarizability 46.500874 Å3 Polar Surface Area 51.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λem 569 nm 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 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
-70°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C23H18BrN3O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 39753 external link
General description
Class of highly photostable, water soluble fluorescent labels with large Stoke′s shift, high QY in aqueous media and pH tolerance. Relatively low extinction coefficient1.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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