Desmethylanethol trithione

HCID 3082127CAS 18274-81-2

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Grundinformationen

Standard-SMILES: Oc1ccc(-c2cc(=S)ss2)cc1
InChIKey: IWBBKLMHAILHAR-UHFFFAOYSA-N
Summenformel: C9H6OS3
Durchschnittliche Molmasse: 226,3 g/mol
Monoisotopische Masse: 225,95807833

Namen und Bezeichner

Bevorzugter Name: Desmethylanethol trithione
IUPAC: 5-(4-hydroxyphenyl)dithiole-3-thione
Englischer Name: desmethylanethol trithione
Summenformel: C9H6OS3
Molmasse: 226.34

Namen und Synonyme

18274-81-25-(4-hydroxyphenyl)-3H-1,2-dithiole-3-thioneADT-OHDesmethylanethol trithioneDesmethyl-adt4-Hydroxyanethole trithioneP3SE9K2LHVDesmethylanethol dithiolthioneRefChem:505610996-524-03H-1,2-Dithiole-3-thione, 5-(4-hydroxyphenyl)-MFCD20922704

Weitere Namen anzeigen

Anethole impurity 2Anethole Trithione impurity 2Anethole Trithione Impurity 1 (ADT-OH)Desmethylanethol trithione, 10 mM in DMSO

ACS 1C9H6OS35-(4-hydroxyphenyl)dithiole-3-thioneCHEMBL402341DMADT4-(5-sulfanyldithiol-3-ylidene)cyclohexa-2,5-dien-1-oneUNII-P3SE9K2LHVADT-OH?

Datenbank-Bezeichner

CAS: 18274-81-2
PubChem CID: 3082127
DTXSID: DTXSID00901548
ChEMBL: CHEMBL402341
UNII: P3SE9K2LHV
EC Number: 996-524-0
Nikkaji: J1.015.095G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 103 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 241

Physikochemische Eigenschaften

Schmelzpunkt: 191 · 191-192 °C
Siedepunkt: 431.4 · 431.4±55.0 °C(Predicted)
Dichte: 1.56 · 1.56±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: 15 mg/ml; · DMF: 15 mg/ml; DMF:PBS (pH 7.2) (1:1): 0.5 mg/ml; DMSO: 5 mg/ml; Ethanol: 1 mg/ml
Aggregatzustand: A crystalline solid
pka: 9.78 · 9.78±0.30(Predicted)
Farbe: Yellow to brown

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungADT-OH is a derivative of anethole dithiolethione (ADT) and synthetic hydrogen sulfide (H2S) donor. It can be readily esterified with other moieties. For example, it can be coupled with therapeutics like nonsteroidal anti-inflammatory drugs, as in the generation of ATB-343 . ADT-OH has also been linked with a mitochondria-targeting motif to produce AP-39 , which selectively increases mitochondrial H2S levels. ADT-OH is used both in cells and in animals for comparative studies with derived chimeras.

Verwendenis used in method for preventing or treating diseases associated with administration of VEGFR and/or VEGF inhibitor.