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About This Item
Empirical Formula (Hill Notation):
C9H6N2OS
CAS Number:
Molecular Weight:
190.22
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
MDL number:
Assay:
99%
Form:
solid
InChI
1S/C9H6N2OS/c1-12-6-2-3-7-8(4-6)13-9(5-10)11-7/h2-4H,1H3
SMILES string
COc1ccc2nc(sc2c1)C#N
InChI key
DEWDWBYQOFXKIH-UHFFFAOYSA-N
assay
99%
form
solid
mp
129-131 °C (lit.)
solubility
chloroform: soluble 5%, clear, colorless to faintly yellow
functional group
nitrile
Quality Level
Related Categories
Application
2-Cyano-6-methoxybenzothiazole has been used in the synthesis of:
- firefly luciferin via condensation with cysteine
- luciferin β-glycosides, substrates for novel ultrasensitive enzyme assays
Luciferin intermediate.
signalword
Warning
Hazard Classifications
Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
target_organs
Respiratory system
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
Regulatory Information
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Analogs of firefly luciferin.
White EH, et al.
The Journal of Organic Chemistry, 30(7), 2344-2348 (1965)
Synthesis of luciferin glycosides as substrates for novel ultrasensitive enzyme assays.
Amess R, et al.
Carbohydrate Research, 205, 225-233 (1990)
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