CAS 25984-63-8 4-Hydroxythiobenzamide (HCID 2759344)

基本情報

CAS: 25984-63-8
標準SMILES: NC(=S)c1ccc(O)cc1
InChIKey: VDTNKXSVUGXUOJ-UHFFFAOYSA-N
分子式: C7H7NOS
平均分子量: 153.2 g/mol

名称と識別子

優先名称: 4-Hydroxythiobenzamide
IUPAC: 4-hydroxybenzenecarbothioamide
現地名: 4-ヒドロキシチオベンズアミド
英語名: 4-Hydroxythiobenzamide
分子式: C7H7NOS
分子量: 153.2

名称と別名

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

名称をさらに表示

4-ヒドロキシチオベンズアミド4-ヒドロキシベンゼン-1-カルボチオアミドFebuxostat IntermediateHydroxythiobenzaMideFebuxostat-224-hydroxy thiobenzam5-HydroxythiobenzaMide4-Hydroxythiobenzamied

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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.4
極性表面積: 78.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 130

物理化学的性質

融点: 181 · 181-185℃
沸点: 320.4 · 320.4±44.0 °C(Predicted)
比重(密度): 1.338 · 1.338±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 9.24 · 9.24±0.26(Predicted)
色: ライトイエロー
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 データベース: 25984 · 25984-63-8(CAS DataBase Reference)

化学的性質

化学的特性4-Hydroxythiobenzamide has an appearance ranging from light orange to yellow to green, powder to crystalline, melting point 192 °C, soluble in methanol.

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (14.6%)

安全データ

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
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明4-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).

使用4-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.