基本情報
- CAS
3105-97-3- 標準SMILES
CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12- InChIKey
MFZWMTSUNYWVBU-UHFFFAOYSA-N- 分子式
- C20H24N2O2S
- 平均分子量
- 356.5 g/mol
- 単同位体質量
- 356.15584919
概要
Hycanthone is an odorless canary yellow to yellow-orange crystalline powder. Bitter taste. (NTP, 1992)
名称と識別子
- 優先名称
- Hycanthone
- IUPAC
- 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one
- 現地名
- ヒカントン
- 英語名
- Hycanthone
- 分子式
- C20H24N2O2S
- 分子量
- 356.48
名称と別名
hycanthone3105-97-3HycanthonHicantonaLucanthone metabolite1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)-9H-thioxanthen-9-oneHycanthonumWIN 24933DTXSID9023128NSC-134434WIN 24,9331-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)thioxanthen-9-one
名称をさらに表示
ヒカントンエトレノール(メシラート)1-[[2-(ジエチルアミノ)エチル]アミノ]-4-(ヒドロキシメチル)-9H-チオキサンテン-9-オン1-((2-(ジエチルアミノ)エチル)アミノ)-4-(ヒドロキシメチル)-9H-チオキサンテン-9-オン1-{[2-(ジエチルアミノ)エチル]アミノ}-4-(ヒドロキシメチル)-9H-チオキサンテン-9-オンETRENOLWin 249-33Etrenol(mesylate)lucanthonemetaboliteHycanthone, 10 mM in DMSO1-(2-diethylaminoethylamino)-4-methylol-thioxanthen-9-one
2BXX5EVN2ANSC134434WIN-249331-{[2-(Diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-oneNSC 142982NSC-1429829H-Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 77.9 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 7
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 443
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
LogP2.7
Solubility
Highly soluble (NTP, 1992)
>53.5 [ug/mL] (The mean of the results at pH 7.4)
Melting Point213.1 to 217.0 °F (NTP, 1992)
Physical DescriptionHycanthone is an odorless canary yellow to yellow-orange crystalline powder. Bitter taste. (NTP, 1992)
Collision Cross Section
180.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
171.53 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 100.6 · 100.6-102.8°
- 沸点
- 570.5 · 570.5±50.0 °C(Predicted)
- 比重(密度)
- 1.1269 · 1.1269 (rough estimate)
- 屈折率
- 1.6 · 1.6000 (estimate)
- 貯蔵温度
- 2 · Keep in dark place,Sealed in dry,2-8°C
- 溶解性
- 30 mg/mL · DMSO : 30 mg/mL (84.16 mM)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound include nausea, vomiting, abdominal discomfort, headache, dizziness, myalgia, anorexia and, rarely, transient and minimal ECG changes, acute hepatic necrosis and death. Other symptoms include weakness, diarrhea and weight loss. Hepatotoxicity occurs. Exposure can cause acute toxic hepatitis, vertigo, fall in blood pressure, giddiness and liver damage (sometimes severe). There have been cases of psychotic disturbance, acute pancreatitis, icterus and cirrhosis.
Reactive GroupAlcohols and Polyols
Reactivity ProfileHYCANTHONE is very sensitive to acid. (NTP, 1992).
Air and Water ReactionsThis chemical may be sensitive to prolonged exposure to air and light. Highly soluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全と保護具
Fire Fighting
化学と産業
薬理情報
MeSH Pharmacological ClassificationAgents that act systemically to kill adult schistosomes.
応用分野
使用Hycanthone is the active metabolite of the anthelmintic prodrug Lucanthone (L473700), which is used in the treatment of schistosomiasis.
一般的な説明Odorless canary yellow to yellow-orange crystalline powder. Bitter taste.
サプライヤー25 社
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Aladdin Scientific[email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司
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