5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-1H-indene-3-acetic acid (HCID 91605)

Namen und Bezeichner

Bevorzugter Name: 5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-1H-indene-3-acetic acid
IUPAC: 2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
Lokaler Name: Sulindac sulfide
Englischer Name: Sulindac sulfide
Summenformel: C20H17FO2S
Molmasse: 340.41

Namen und Synonyme

32004-67-45-Fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-1H-indene-3-acetic acid5-Fluoro-2-methyl-1-((4-(methylthio)phenyl)methylene)-1H-indene-3-acetic acidRefChem:303158250-892-2C20H17FO2S1H-Indene-3-aceticacid, 5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-, (1Z)-5-Fluoro-2-methyl-1-(p-methylthiobenzylidene)-3-indenyl acetic acid1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-((4-(methylthio)phenyl)methylene)-EINECS 250-892-21H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-(p-(methylthio)benzylidene)-orb322576

Weitere Namen anzeigen

5-F4F5fmdemb2201SULINDAC SULFIDESULINDAC SULPHIDESulindac Sulfide >Sulindac EP Impurity C(E/Z)-Sulindac sulfideSulindacSulfideCAS 32004-67-4Calbiochem

SCHEMBL2221399DTXSID00860606AKOS030242549DB-048139NS00015433NS00089407Q271670995-Fluoro-2-methyl-1-(4-methylthiobenzylidene)inden-3-ylaceticacid

Datenbank-Bezeichner

CAS: 32004-67-4
PubChem CID: 91605
DTXSID: DTXSID00860606
EC Number: 250-892-2

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,8
Polarare Oberfläche (TPSA): 62,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 24
Formalladung: 0
Komplexität: 546

Physikochemische Eigenschaften

Schmelzpunkt: 189 · 189-191°C
Siedepunkt: 526.3 · 526.3±50.0 °C(Predicted)
Dichte: 1.3 · 1.30±0.1 g/cm3(Predicted)
storage temp.: 15 C · +15C to +30C
Löslichkeit: 22 mg/mL · DMSO: >22 mg/mL
Aggregatzustand: solid
pka: 4.26 · 4.26±0.10(Predicted)
Farbe: yellow
Stabilität: 2 years · Stable for 2 years from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 3 months.
InChI: InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
InChIKey: LFWHFZJPXXOYNR-UHFFFAOYSA-N
SMILES: C1(=CC2=CC=C(SC)C=C2)C2=C(C=C(F)C=C2)C(CC(O)=O)=C1C
CAS Datenbank: 32004 · 32004-67-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H334 (97.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

P203, P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P318, P321, P330, P333+P317, P342+P316, P362+P364, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 10-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19248

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)；Skin Sens. 1 (100%)；Resp. Sens. 1 (97.6%)；Repr. 2 (100%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 10-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19248

Sicherheitsdaten

wgk: 3
hs_code: 2930.90.2900
risk_code: 22-42/43-63
hazard_code: Xn
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralRepr. 2Resp. Sens. 1Skin Sens. 1

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungSulindac sulfide is an aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an apoptosis inducer and an antineoplastic agent. It is an aryl sulfide, an organofluorine compound and a monocarboxylic acid. It derives from a sulindac.

VerwendenSulindac sulfide is an active metabolite of Sulindac that inhibits for COX. Sulindac is a non-steroidal anti-inflammatory drug. Inhibits cyclooxygenase, but induces apoptosis by a cyclooxygenase-independent mechanism. Inhibition of Ras activation of Ref-1. Impairs nucleotide exchange on Ras by CDC25 and accelerates Ras hydrolysis of GTP b.