キニーネ硫酸塩
Quinine Sulfate
基本情報
- CAS
804-63-7- 標準SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O- InChIKey
RONWGALEIBILOG-VMJVVOMYSA-N- 分子式
- C40H50N4O8S
- 平均分子量
- 746.9 g/mol
- 単同位体質量
- 746.33493574
概要
Quinine Sulfate is the sulfate salt form of the quinidine alkaloid isolate quinine. Quinine has many mechanisms of action, including reduction of oxygen intake and carbohydrate metabolism; disruption of DNA replication and transcription via DNA intercalation; and reduction of the excitability of muscle fibers via alteration of calcium distribution. This agent also inhibits the drug efflux pump P-glycoprotein which is overexpressed in multi-drug resistant tumors and may improve the efficacy of some antineoplastic agents. (NCI04)
名称と識別子
- 優先名称
- Quinine Sulfate
- IUPAC
- bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
- 現地名
- キニーネ硫酸塩
- 英語名
- QUININE SULFATE
- 分子式
- C40H50N4O8S
- 分子量
- 746.91
名称と別名
quinine sulfateQuinine sulphate804-63-7QualaquinQuinine sulfate anhydrousAnhydrous quinine sulfateM4XCR57IWGQuinine, sulfate (2:1) (salt)Sulfate, QuinineQuinine hemisulfate anhydrousQuinammCoco-Quinine
名称をさらに表示
キニンスルファートココキニンアフルキンキニン・0.5硫酸塩キノックキニンヘミスルファートQuinocAflukinlegatrinNSC 5362Sulfate QuinineQUININE HEMISULFATEQuinineSulphate,>99%
Gls 1200NSC-5362CHEBI:52250NSC667852NSC-757298Sulphate, QuinineDTXSID00948190NSC5362
データベース識別子
- CAS
804-63-7- PubChem CID
- 16051948
物性
構造計算による物性
- 極性表面積
- 174 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 12
- 回転可能結合数
- 8
- 重原子数
- 53
- 形式電荷
- 0
- 複雑度
- 538
実験および物理化学的性質
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
物理化学的性質
- 融点
- 235.2 °C · 235.2°C
- 比重(密度)
- 1.0807 · 1.0807 (rough estimate)
- 屈折率
- 1.6 · 1.6000 (estimate)
- 外見
- Solid
- 色
- White to off-white
- 臭い (Odor)
- 白色の微細な針状結晶、無臭、非常に苦い味
- BCS Class
- 1 · 1
- InChIKey
- AKYHKWQPZHDOBW-QJLYHTAINA-N
- SMILES
- O[C@@H](C1C=CN=C2C=CC(OC)=CC=12)[C@H]1C[C@]2(CCN1C[C@H]2C=C)[H].S(O)(O)(=O)=O |&1:1,14,16,21,r|
- LogP
- 3.44 · 3.44
- CAS データベース
- 804 · 804-63-7(CAS DataBase Reference)
- EPAの化学物質情報
- Quinine sulfate (2:1) (804-63-7)
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
Warning
H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]
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)
Aggregated GHS information provided per 45 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
危険有害性情報
Regulatory Information
Chemical: Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-, sulfate (2:1) (salt)
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Quinine sulphate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Quinine and its salts: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (11.1%)
Acute toxicity - category 4
毒性情報
Health Effects
It is usual for quinine in therapeutic doses to cause cinchonism; in rare cases, it may even cause death (usually by pulmonary edema). Quinine can worsen hemoglobinuria, myasthenia gravis and optic neuritis. It can cause paralysis if accidentally injected into a nerve, and is extremely toxic in overdose[Wikipedia]
Exposure RoutesOral
Toxicity Summary
化学と産業
薬理情報
Metabolism/MetabolitesHepatic, over 80% metabolized by the liver.
Route of Elimination: Quinine is eliminated primarily via hepatic biotransformation. Approximately 20% of quinine is excreted unchanged in urine.
Half Life: Approximately 18 hours
FDA Pharmacological Classification
CHININUM SULPHURICUM
Antimalarial [EPC]
QUININE SULFATE
Antimalarial [EPC]
MeSH Pharmacological Classification
Agents used in the treatment of malaria. They are usually classified on the basis of their action against plasmodia at different stages in their life cycle in the human. (From AMA, Drug Evaluations Annual, 1992, p1585)
A heterogeneous group of drugs used to produce muscle relaxation, excepting the neuromuscular blocking agents. They have their primary clinical and therapeutic uses in the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. They have been used also for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in MULTIPLE SCLEROSIS. (From Smith and Reynard, Textbook of Pharmacology, 1991, p358)
A subclass of analgesic agents that typically do not bind to OPIOID RECEPTORS and are not addictive. Many non-narcotic analgesics are offered as NONPRESCRIPTION DRUGS.
用途と製造
UsesFor the treatment of malaria and leg cramps. Used as an antipyretic (fever-reducing), antimalarial, analgesic (painkilling), and anti-inflammatory. It is also used as a flavor component of tonic water and bitter lemon.
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationCinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-, sulfate (2:1): ACTIVE
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…