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77820-11-2

77820-11-2 Structure

77820-11-2 Structure
IdentificationBack Directory
[Name]

7-DIETHYLAMINO-3-THENOYLCOUMARIN
[CAS]

77820-11-2
[Synonyms]

7-DIETHYLAMINO-3-THENOYLCOUMARIN
7-Diethylamino-3-thenoylcoumarin ,97%
7-(Diethylamino)-3-(thiophene-2-carbonyl)-2H-chromen-2-one
[EINECS(EC#)]

145-632-3
[Molecular Formula]

C18H17NO3S
[MDL Number]

MFCD00051376
[MOL File]

77820-11-2.mol
[Molecular Weight]

327.4
Chemical PropertiesBack Directory
[Appearance]

yellow powder
[Melting point ]

138-142 °C
[Boiling point ]

533.3±50.0 °C(Predicted)
[density ]

1.2165 (rough estimate)
[refractive index ]

1.7000 (estimate)
[form ]

Solid
[pka]

2.74±0.20(Predicted)
[color ]

Light yellow to yellow
[InChI]

InChI=1S/C18H17NO3S/c1-3-19(4-2)13-8-7-12-10-14(18(21)22-15(12)11-13)17(20)16-6-5-9-23-16/h5-11H,3-4H2,1-2H3
[InChIKey]

HSYRYXPRQYPBBQ-UHFFFAOYSA-N
[SMILES]

C1(=O)OC2=CC(N(CC)CC)=CC=C2C=C1C(C1SC=CC=1)=O
[CAS DataBase Reference]

77820-11-2
Hazard InformationBack Directory
[Chemical Properties]

yellow powder
[Description]

7-Diethylamino-3-thenoyl-coumarin is a fluorescent probe.

[Uses]

BioA-IN-1 (Compound 15) is an inhibitor of BioA, a key enzyme in the biotin synthesis pathway of Mycobacterium tuberculosis, with an IC50 value of 0.195 μM. BioA-IN-1 exhibits antibacterial activity but has no cytotoxicity[1].
[References]

[1] Park SW, et al. Target-based identification of whole-cell active inhibitors of biotin biosynthesis in Mycobacterium tuberculosis. Chem Biol. 2015 Jan 22;22(1):76-86. DOI:10.1016/j.chembiol.2014.11.012
Safety DataBack Directory
[Safety Statements ]

24/25
[HS Code ]

29349990
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Ethanol-->Dichloromethane-->N,N-Dimethylformamide-->Phosphorus oxitrichloride-->p-Toluenesulfonic acid-->Piperidine-->4-Dimethylaminopyridine-->Dicyclohexylcarbodiimide-->3-Diethylaminophenol-->2,2-Dimethyl-1,3-dioxane-4,6-dione-->2-Thiophenecarboxylic acid
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