4-Hydroxythiobenzamide

HCID 2759344

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Grundinformationen

CAS: 25984-63-8
Standard-SMILES: NC(=S)c1ccc(O)cc1
InChIKey: VDTNKXSVUGXUOJ-UHFFFAOYSA-N
Summenformel: C7H7NOS
Durchschnittliche Molmasse: 153,2 g/mol

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxythiobenzamide
IUPAC: 4-hydroxybenzenecarbothioamide
Englischer Name: 4-Hydroxythiobenzamide
Summenformel: C7H7NOS
Molmasse: 153.2

Namen und Synonyme

4-Hydroxythiobenzamide25984-63-84-hydroxybenzenecarbothioamideBENZENECARBOTHIOAMIDE, 4-HYDROXY-ZZ8JR2736YDTXSID40420703RefChem:99418DTXCID40371549674-712-04-hydroxybenzothioamide4-hydroxy thiobenzamide4-Hydroxybenzene-1-carbothioamide

Weitere Namen anzeigen

Febuxostat IntermediateHydroxythiobenzaMideFebuxostat-224-hydroxy thiobenzam5-HydroxythiobenzaMide4-Hydroxythiobenzamied

MFCD04973332p-hydroxythiobenzamide4-hydroxythiobenzamide, AldrichCPRBBL0100144-[amino(sulfanyl)methylidene]cyclohexa-2,5-dien-1-oneAC-5907GS-31324-(aminothioxomethyl)phenol

Datenbank-Bezeichner

CAS: 25984-63-8
PubChem CID: 2759344
DTXSID: DTXSID40420703
ChEMBL: CHEMBL2441358
UNII: ZZ8JR2736Y
EC Number: 674-712-0
Nikkaji: J2.383.239I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 78,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 130

Physikochemische Eigenschaften

Schmelzpunkt: 181 · 181-185℃
Siedepunkt: 320.4 · 320.4±44.0 °C(Predicted)
Dichte: 1.338 · 1.338±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 9.24 · 9.24±0.26(Predicted)
Farbe: Light Yellow
InChI: InChI=1S/C7H7NOS/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)
InChIKey: VDTNKXSVUGXUOJ-UHFFFAOYSA-N
SMILES: C1(C(N)=S)=CC=C(O)C=C1
CAS Datenbank: 25984 · 25984-63-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (14.6%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29242990
risk_code: 20/21/22-36/37/38-43-22
hazard_code: Xi
safety_code: 26-36/37/39-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung4-Hydroxythiobenzamide is a key intermediate in febuxostat, a highly effective drug for treating gout. In addition, 4-hydroxythiobenzamide has been used to synthesize a variety of bioactive compounds, such as PPARγ agonists (used to increase high-density lipoprotein cholesterol levels) and potent CDK5 inhibitors (used in neurological disorders and cancer research).

Verwenden4-Hydroxythiobenzamide is used in the synthesis of PPARα agonists used in increasing HDLc levels. Also used in the synthesis of potent CDK5 inhibitors in the treatment of Alzheimer’s disease.