CAS 18274-81-2 Desmethylanethol trithione (HCID 3082127)

基本情報

CAS: 18274-81-2
標準SMILES: Oc1ccc(-c2cc(=S)ss2)cc1
InChIKey: IWBBKLMHAILHAR-UHFFFAOYSA-N
分子式: C9H6OS3
平均分子量: 226.3 g/mol
単同位体質量: 225.95807833

名称と識別子

優先名称: Desmethylanethol trithione
IUPAC: 5-(4-hydroxyphenyl)dithiole-3-thione
現地名: デスメチルアネトールトリチオン
英語名: desmethylanethol trithione
分子式: C9H6OS3
分子量: 226.34

名称と別名

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

名称をさらに表示

デスメチルアネトールトリチオン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?

データベース識別子

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

物性

構造計算による物性

XLogP: 2.4
極性表面積: 103 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: 1
重原子数: 13
形式電荷: 0
複雑度: 241

物理化学的性質

融点: 191 · 191-192 °C
沸点: 431.4 · 431.4±55.0 °C(Predicted)
比重(密度): 1.56 · 1.56±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: 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
外見: A crystalline solid
酸解離定数(Pka): 9.78 · 9.78±0.30(Predicted)
色: Yellow to brown

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H315

化学と産業

応用分野 · 2 件

説明ADT-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.

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