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107091-89-4 molecular structure
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1-methyl-4-[(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium 4-methylbenzene-1-sulfonate

ChemBase ID: 156797
Molecular Formular: C26H24N2O3S2
Molecular Mass: 476.61036
Monoisotopic Mass: 476.12283464
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].C[n+]1ccc(c2c1cccc2)/C=c\1/n(c2ccccc2s1)C
Canonical SMILES:
C[n+]1ccc(c2c1cccc2)/C=c/1\sc2c(n1C)cccc2.Cc1ccc(cc1)S(=O)(=O)[O-]
InChI:
InChI=1S/C19H17N2S.C7H8O3S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey:
ACOJCCLIDPZYJC-UHFFFAOYSA-M

Cite this record

CBID:156797 http://www.chembase.cn/molecule-156797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-[(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium 4-methylbenzene-1-sulfonate
IUPAC Traditional name
thiazole orange(1+) tosylate
Synonyms
1-Methyl-4-[(3-methyl-2(3H)-benzothiazolylidene)methyl]quinolinium p-tosylate
Thiazole Orange
CAS Number
107091-89-4
MDL Number
MFCD00192499
PubChem SID
162250934
24864313
24850398
PubChem CID
6438345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6438345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6301829  LogD (pH = 7.4) 0.6301829 
Log P 0.6301829  Molar Refractivity 106.1972 cm3
Polarizability 37.47663 Å3 Polar Surface Area 7.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble expand Show data source
Melting Point
270 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 512 nm expand Show data source
Fluorescence
λex 509 nm; λem 530 nm in 0.1 M phosphate pH 7.0 (if bound to ds DNA) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
Purity
≥98.0% (HPLC) expand Show data source
Grade
for fluorescence expand Show data source
Compostion
Dye content, ~90% expand Show data source
Empirical Formula (Hill Notation)
C26H24N2O3S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 390062 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Application
A fluorescent dye for reticulocyte analysis.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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