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

名称と識別子

優先名称: 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
現地名: スリンダックスルフィド
英語名: Sulindac sulfide
分子式: C20H17FO2S
分子量: 340.41

名称と別名

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

名称をさらに表示

5-フルオロ-2-メチル-1-[[4-(メチルチオ)フェニル]メチレン]-1H-インデン-3-酢酸1-[4-(メチルチオ)ベンジリデン]-2-メチル-5-フルオロ-1H-インデン-3-酢酸スリンダクスルフィド5-フルオロ-2-メチル-1-[p-(メチルチオ)ベンジリデン]インデン-3-酢酸スリンダックスルフィド2-(5-フルオロ-2-メチル-1-{[4-(メチルスルファニル)フェニル]メチリデン}-1H-インデン-3-イル)酢酸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

データベース識別子

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

物性

構造計算による物性

XLogP: 4.8
極性表面積: 62.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 24
形式電荷: 0
複雑度: 546

物理化学的性質

融点: 189 · 189-191°C
沸点: 526.3 · 526.3±50.0 °C(Predicted)
比重(密度): 1.3 · 1.30±0.1 g/cm3(Predicted)
貯蔵温度: 15 C · +15C to +30C
溶解性: 22 mg/mL · DMSO: >22 mg/mL
外見: 個体
酸解離定数(Pka): 4.26 · 4.26±0.10(Predicted)
色: 黄色
安定性: 2 · 購入日から2年間安定です。この DMSO 溶液は、-20°C で 3 か月間保存できます。
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 データベース: 32004 · 32004-67-4(CAS DataBase Reference)

化学的性質

化学的特性Yellow Solid

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

法規制情報

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

安全データ

wgk: 3
hs_code: 2930.90.2900
risk_code: 22-42/43-63
hazard_code: Xn
Hazard Classifications: Acute Tox. 4 OralRepr. 2Resp. Sens. 1Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明Sulindac 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.

使用Sulindac 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.