Ebselen CAS#: 60940-34-3; 凯望编码 (ChemWhat Code): 926205

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Ebselen CAS#: 60940-34-3
IUPAC Name2-phenyl-1,2-benzoselenazol-3-one
分子结构Structure of Ebselen CAS 60940-34-3
CAS编号 60940-34-3
EINECS NumberNo data available
MDL NumberMFCD00210937
Beilstein Registry NumberNo data available
别名2-phenyl-1,2-benzoisoselenazol-3(2H)-oneebselen2-phenyl-1,2-benzisoselenazol-3(2H)-one2-phenylbenzo[d][1,2]selenazol-3(2H)-one2-phenyl-1,2-benzisoselenzol-3(2H)-one
分子式C13H9NOSe
分子量274.181
InChIInChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
InChI KeyDYEFUKCXAQOFHX-UHFFFAOYSA-N
Canonical SMILESO=c1c2ccccc2[se]n1-c1ccccc1
Patent Information
Patent IDTitlePublication Date
CN119684232Ebbuselenium derivative, pharmaceutical composition and application of ebbuselenium derivative2025
CN117586204Isoselenazolone compound as well as synthesis method and application thereof2024
US2023/210818COMPOSITION COMPRISING ORGANOSELENIUM COMPOUND FOR TREATMENT OF SKELETAL MUSCLE ATROPHY2023

Physical Data

AppearanceYellow to off-white powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
173.4 – 174.6
182 – 183ethanol
173.2 – 174
Density, g·cm-3Measurement Temperature, °CType (Density)
1.694-173.16crystallographic
1.726-173.16crystallographic
1.727-173.16crystallographic
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Association with compoundchloroform-d124.84Nitrite
UV/VIS spectrum of the complexvarious solvent(s)bovine serum albumin
UV/VIS spectrum of the complexvarious solvent(s)GLUTATHIONE

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1
Chemical shifts1Hdimethylsulfoxide-d6600
Chemical shifts1Hdimethylsulfoxide-d625
Chemical shifts77Sechloroform-d1
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °C
ATR (attenuated total reflectance), Bands, Spectrum
Bandspotassium bromide
Bands, Spectrumdichloromethane21.84
Bands, Spectrumdichloromethane21.84
Description (Mass Spectrometry)
electrospray ionisation (ESI), spectrum
high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum
high resolution mass spectrometry (HRMS), spectrum
high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum
liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Spectrumaq. phosphate bufferRatio of solvents: 66percent258
phosphate buffer322
SpectrumdimethylsulfoxideRemark: at 37 deg C, in the presence of inorganic compounds. Object(s) of Study: in the presence of organic compounds232, 290
Spectrummethanol, aq. HCl230 – 400 nm

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Ebselen CAS# 60940-34-3
Route of Synthesis (ROS) of Ebselen CAS#: 60940-34-3
ConditionsYield
With copper(l) iodide; 1,10-Phenanthroline; potassium selenocyanate; caesium carbonate In acetonitrile at 0 – 20℃; for 16h; Temperature; Wavelength; Solvent; Irradiation; Inert atmosphere; Sealed tube;92%
Stage #1: benodanil With dilithium diselenide In N,N-dimethyl-formamide at 110℃; Inert atmosphere;
Stage #2: With water Reagent/catalyst;		91%
With selenium; hydrazine hydrate; lithium hydroxide In N,N-dimethyl-formamide for 20h; Inert atmosphere; Heating;91%

Safety and Hazards

Pictogram(s)skullhealth-hazardenvironment
SignalDanger
GHS Hazard StatementsH301 (95.6%): Toxic if swallowed [Danger Acute toxicity, oral]
H331 (95.6%): Toxic if inhaled [Danger Acute toxicity, inhalation]
H373 (97.8%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
H400 (97.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (97.8%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP260, P261, P264, P270, P271, P273, P301+P316, P304+P340, P316, P319, P321, P330, P391, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量274.181
logP3.126
HBA2
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)20.31
Rotatable Bond (RotB)1
Matching Veber Rules2
Use Pattern
Pharmaceuticals
combination with polymyxin in the preparation of drugs against Salmonella infection
preparation of RecG helicase inhibitors in the preparation of antibacterial agents for inhibiting pathogenic bacteria
for treating and/or prophylaxis of a disease or condition associated with cellular stress granule formation
prevents or decreases TDP-43 aggregation or oligomerization

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