ミソプロストール遊離酸
Misoprostol acid
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
112137-89-0- 標準SMILES
CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O- InChIKey
CNWGPXZGIIOYDL-MKYGPDKMSA-N- 分子式
- C21H36O5
- 平均分子量
- 368.5 g/mol
- 単同位体質量
- 368.25627424
概要
de-esterified metabolite of misoprostol
名称と識別子
- 優先名称
- Misoprostol acid
- IUPAC
- 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
- 現地名
- ミソプロストール遊離酸
- 英語名
- Misoprostol Acid
- 分子式
- C21H36O5
- 分子量
- 368.51
名称と別名
Misoprostol acid66792-31-212Z0SU967A15-Deoxy-16-hydroxy-16-methylprostaglandin E1SC-30695DTXSID601347869Prost-13-en-1-oic acid, 11,16-dihydroxy-16-methyl-9-oxo-, (11alpha,13E)-RefChem:159066DTXCID601776608112137-89-0Misoprostol free acidMisoprostol Acid (10 mg in 1 mL Methyl Acetate)
名称をさらに表示
ミソプロストール遊離酸rac-(11α*,13E)-11,16-ジヒドロキシ-16-メチル-19-オキソプロスタ-13-エン-1-酸8-iso Misoprostol acidMisoprostol Acid USP/EP/BPMisoprostol acid,racemic mixtureMisoprostol Acid, Technical Grade 65%(-15-Deoxy-(16RS)-16-hydroxy-16-methylprogestaglandin E(+-)-15-DEOXY-[16RS]-16-HYDROXY-16-METHYLPROSTAGLANDINE1(+/-)-15-DEOXY-[16RS]-16-HYDROXY-16-METHYLPROSTAGLANDIN E1
misoprostol (free acid form)SC 30695Carboprost Impurity 22MISOPROSTOLIC ACID7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acidMISOPROSTANOIC ACID7-((1R,2R,3R)-3-Hydroxy-2-((E)-4-hydroxy-4-methyloct-1-en-1-yl)-5-oxocyclopentyl)heptanoic acidMisoprostol Acid (Mixture of Diastereomers)
データベース識別子
- CAS
112137-89-0、66792-31-2- PubChem CID
- 6436406
- DTXSID
DTXSID601347869- ChEMBL
CHEMBL1201377- UNII
- 12Z0SU967A
- EC Number
- 663-428-2
- Nikkaji
- J563.344C
物性
構造計算による物性補完中
- XLogP
- 3.3
- 極性表面積
- 94.8 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 5
- 回転可能結合数
- 13
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 473
物理化学的性質
- 沸点
- 538.3 · 538.3±50.0 °C(Predicted)
- 比重(密度)
- 1.118 · 1.118±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- クロロホルム
- 外見
- 黄色の粘性油。
- 酸解離定数(Pka)
- 4.77 · 4.77±0.10(Predicted)
- 色
- ペールイエロー
- 安定性
- Temperature Sensitive
- InChIKey
- CNWGPXZGIIOYDL-MKYGPDKMSA-N
- SMILES
- CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
化学的性質
化学的特性Pale Yellow Gel
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 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. 3 (100%)
安全データ
- wgk
- 2
- ridadr
- UN 2810 6.1/PG 3
- risk_code
- 45-60-61-25-36/37/38
- hazard_code
- T
- safety_code
- 53-22-36/37/39-45-26
- hazard_class
- 6.1
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2Repr. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
応用分野
説明Misoprostol is a prostaglandin E1 analog with agonist activity mediated by EP2, EP3, and EP4 receptors. It has been shown to inhibit the formation of gastric lesions in rats (ED50 = 0.31 μg/kg), inhibit superoxide generation in human neutrophils (EC50 = 0.35 μM), and relax fetal rabbit ductus arteriosus (EC50 = 0.36 nM) in a concentration dependent manner. Misoprostol is commonly used in clinical medicine for the prevention of peptic ulcer disease. It has also been used in conjunction with mifepristone (RU-486; ) for the oral induction of first trimester abortion. Misoprostol contains a C-1 methyl ester and is readily absorbed and rapidly hydrolyzed in humans to the active free acid.
使用Misoprostol Acid is a prostaglandin E1 analog with agonist activity mediated by EP2, EP3, and EP4 receptors. It has been shown to inhibit the formation of gastric lesions in rats (ED50 = 0.31 μg/kg), inhibit superoxide generation in human neutrophils (EC50 = 0.35 μM), and relax fetal rabbit ductus arteriosus (EC50 = 0.36 nM) in a concentration dependent manner. Misoprostol is commonly used in clinical medicine for the prevention of peptic ulcer disease. It has also been used in conjunction with mifepristone (RU-486; ) for the oral induction of first trimester abortion. Misoprostol contains a C-1 methyl ester and is readily absorbed and rapidly hydrolyzed in humans to the active free acid.
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