CAS 40412-06-4 2-Thiopheneethanol tosylate (HCID 3682034)

基本情報

CAS: 40412-06-4
標準SMILES: Cc1ccc(S(=O)(=O)OCCc2cccs2)cc1
InChIKey: HLPRKWVEMYDPAU-UHFFFAOYSA-N
分子式: C13H14O3S2
平均分子量: 282.4 g/mol
単同位体質量: 282.03843665

名称と識別子

優先名称: 2-Thiopheneethanol tosylate
IUPAC: 2-thiophen-2-ylethyl 4-methylbenzenesulfonate
現地名: 4-メチルベンゼンスルホン酸2-(チオフェン-2-イル)エチル
英語名: 2-(2-thienyl)ethyl toluene-p-sulphonate
分子式: C13H14O3S2
分子量: 282.38

名称と別名

40412-06-42-(2-Thienyl)ethyl toluene-p-sulphonate2-Thiopheneethanol Tosylate2-(2-Thienyl)ethyl Toluene-p-sulfonateDKB7RKL3U8EINECS 254-911-52-Thiopheneethanol, 2-(4-methylbenzenesulfonate)DTXSID801934292-THIENYLETHYL P-TOLUENESULFONATE2-Thiopheneethanol, 4-methylbenzenesulfonateRefChem:483792DTXCID40115920

名称をさらに表示

4-メチルベンゼンスルホン酸2-(チオフェン-2-イル)エチル4-メチルベンゼンスルホン酸2-(2-チエニル)エチルp-トルエンスルホン酸2-(2-チエニル)エチルトシル酸2-チオフェンエタノール2-(チオフェン-2-イル)エチル 4-メチルベンゼン-1-スルホナートClopidogrel Impurity 32200G/1KG/5KGS2-(Thiophen-2-yl)2-(2-thienyl)ethyl t2-(2-Thienyl)ethyl Tosylate2-(2-Thiophene)ethanol Tosylate2-(thiophen-2-yl)ethyl 4-methylbe

254-911-52-(Thiophen-2-yl)ethyl 4-methylbenzenesulfonate2-(2-THIENYL)ETHYL 4-METHYLBENZENESULFONATE2-thiophen-2-ylethyl 4-methylbenzenesulfonateMFCD05150366Clopidogrel Impurity 132-(2-Thienyl)ethyl p-Toluenesulfonate2-(thiophen-2-yl)ethyl 4-methylbenzene-1-sulfonate

データベース識別子

CAS: 40412-06-4
PubChem CID: 3682034
DTXSID: DTXSID80193429
UNII: DKB7RKL3U8
EC Number: 254-911-5
Nikkaji: J332.414A

物性

構造計算による物性

XLogP: 3.2
極性表面積: 80 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 18
形式電荷: 0
複雑度: 340

物理化学的性質

融点: 30 to · 30.0 to 34.0 °C
沸点: 433.2 · 433.2±33.0 °C(Predicted)
比重(密度): 1.28 · 1.280±0.06 g/cm3(Predicted)
蒸気圧: 0 · 0-0Pa at 20-25℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: クロロホルム（微量）、酢酸エチル（微量）
外見: 個体
色: 淡黄色～淡褐色低融点
InChI: InChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3
InChIKey: HLPRKWVEMYDPAU-UHFFFAOYSA-N
SMILES: C1=CSC(CCOS(=O)(=O)C2C=CC(C)=CC=2)=C1
LogP: 2.8 at · 2.8 at 20℃

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.

H411 (60%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 2 of 5 reports by companies.；There is 1 notification provided by 3 of 5 reports by companies with hazard statement code(s).；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: 26-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26173

Hazard Classes and CategoriesAquatic Chronic 2 (60%)

法規制情報

Regulatory InformationStatus: Active Update: 26-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26173

安全データ

hs_code: 2934.99.4400

化学と産業

応用分野 · 2 件

使用2-(2-thienyl)ethyl toluene-p-sulphonate is an important intermediate of the synthetic drug clopidogrel. Clopidogrel is a new and effective medicament for resisting platelet aggregation. Clinically, it is widely used in the treatment and prevention of myocardial infarction, cardiovascular and cerebrovascular diseases, etc.

使用Intermediate in the preparation of Rotigotine