Home > Compound List > Compound details
155862-91-2 molecular structure
click picture or here to close

1-(2-isothiocyanatoethyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium bromide

ChemBase ID: 154983
Molecular Formular: C18H16BrN3O2S
Molecular Mass: 418.30754
Monoisotopic Mass: 417.01465977
SMILES and InChIs

SMILES:
COc1ccc(cc1)c1cnc(o1)c1cc[n+](cc1)CCN=C=S.[Br-]
Canonical SMILES:
S=C=NCC[n+]1ccc(cc1)c1ncc(o1)c1ccc(cc1)OC.[Br-]
InChI:
InChI=1S/C18H16N3O2S.BrH/c1-22-16-4-2-14(3-5-16)17-12-20-18(23-17)15-6-9-21(10-7-15)11-8-19-13-24;/h2-7,9-10,12H,8,11H2,1H3;1H/q+1;/p-1
InChIKey:
SKICOJPEBUOGMX-UHFFFAOYSA-M

Cite this record

CBID:154983 http://www.chembase.cn/molecule-154983.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-isothiocyanatoethyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium bromide
IUPAC Traditional name
1-(2-isothiocyanatoethyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium bromide
Synonyms
1-(2-Isothiocyanatoethyl)-4-[5-(4-methoxyphenyl)-2-oxazolyl]pyridinium bromide
CAS Number
155862-91-2
MDL Number
MFCD08277001
PubChem SID
24864710
162249121
PubChem CID
10454686

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
39791 external link Add to cart Please log in.
Data Source Data ID
PubChem 10454686 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.392923  H Acceptors
H Donor LogD (pH = 5.5) -0.91345847 
LogD (pH = 7.4) -0.9134535  Log P -0.913453 
Molar Refractivity 106.7045 cm3 Polarizability 38.756054 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
λex 401 nm; λem 579 nm in 0.1 M phosphate pH 7.0 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (HPLC) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C18H16BrN3O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 39791 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 coefficient (Ε~ >20,000 in EtOH)1.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle