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155863-02-8 molecular structure
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4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-1,3-oxazol-5-yl]-1-(2-isothiocyanatoethyl)pyridin-1-ium bromide

ChemBase ID: 154999
Molecular Formular: C20H18BrN3O2S
Molecular Mass: 444.34482
Monoisotopic Mass: 443.03030983
SMILES and InChIs

SMILES:
c1cc2c(cc1c1ncc(o1)c1cc[n+](cc1)CCN=C=S)CCCO2.[Br-]
Canonical SMILES:
S=C=NCC[n+]1ccc(cc1)c1cnc(o1)c1ccc2c(c1)CCCO2.[Br-]
InChI:
InChI=1S/C20H18N3O2S.BrH/c26-14-21-7-10-23-8-5-15(6-9-23)19-13-22-20(25-19)17-3-4-18-16(12-17)2-1-11-24-18;/h3-6,8-9,12-13H,1-2,7,10-11H2;1H/q+1;/p-1
InChIKey:
DKHIKMKBZZKQPN-UHFFFAOYSA-M

Cite this record

CBID:154999 http://www.chembase.cn/molecule-154999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-1,3-oxazol-5-yl]-1-(2-isothiocyanatoethyl)pyridin-1-ium bromide
IUPAC Traditional name
4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-1,3-oxazol-5-yl]-1-(2-isothiocyanatoethyl)pyridin-1-ium bromide
Synonyms
1-(2-Isothiocyanatoethyl)-4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]pyridinium bromide
CAS Number
155863-02-8
MDL Number
MFCD08277011
PubChem SID
24879375
162249137
PubChem CID
10411183

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
55409 external link Add to cart Please log in.
Data Source Data ID
PubChem 10411183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.411229  H Acceptors
H Donor LogD (pH = 5.5) -0.42900148 
LogD (pH = 7.4) -0.42899632  Log P -0.42899585 
Molar Refractivity 114.6151 cm3 Polarizability 41.629665 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 386 nm±10 nm; λem 532 nm in 0.1 M phosphate pH 7.0 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
2-8°C expand Show data source
Purity
≥95.0% (HPCE) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C20H18BrN3O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 55409 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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