基本情報
- 標準SMILES
COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl- InChIKey
VYFLPFGUVGMBEP-UHFFFAOYSA-N- 分子式
- C14H24Cl2N2O3
- 平均分子量
- 339.3 g/mol
- 単同位体質量
- 338.11639799
概要
Trimetazidine hydrochloride is an aromatic amine.
名称と識別子
- 優先名称
- Trimetazidine Dihydrochloride
- IUPAC
- 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine;dihydrochloride
- 現地名
- トリメタジジン塩酸塩
- 英語名
- Trimetazidine dihydrochloride
- 分子式
- C14H24Cl2N2O3
- 分子量
- 339.26
名称と別名
名称をさらに表示
データベース識別子
- CAS
13171-25-0- PubChem CID
- 83201
- DTXSID
DTXSID1045407- ChEMBL
CHEMBL3561076- ChEBI
CHEBI:32262- UNII
- 48V6723Z1P
- EC Number
- 236-117-0
物性
構造計算による物性
- 極性表面積
- 43 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
- 5
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 259
実験および物理化学的性質
物理化学的性質
- 融点
- 231 · 231-235 °C(lit.)
- 貯蔵温度
- Refrigerator
- 溶解性
- 水に溶けやすく、アルコールにやや溶けにくい。
- 外見
- Solid
- 色
- ホワイトからオフホワイト
- Merck
- 14 · 14,9705
- 安定性
- 吸湿性
- InChI
- InChI=1S/C14H22N2O3.2ClH/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16;;/h4-5,15H,6-10H2,1-3H3;2*1H
- InChIKey
- XIRALXKCBGTYSC-UHFFFAOYSA-N
- SMILES
- C1(C=CC(OC)=C(OC)C=1OC)CN1CCNCC1.Cl.Cl
- CAS データベース
- 13171 · 13171-25-0(CAS DataBase Reference)
化学的性質
化学的特性Crystalline Solid
安全と法規制
GHS分類
GHS Classification
Warning
H302 (98.2%): 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 111 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- rtecs
- TM2976100
- 毒性
- LD50 in male, female mice, rats (mg/kg): 91, 107, 124, 124 i.v.; 264, 245, 327, 288 i.p.; 528, 608, 1147, 987 orally (Harpey)
- hs_code
- 29339900
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
応用分野
用途血管拡張作用による狭心症、心筋梗塞などの治療薬。
説明Trimetazidine (hydrochloride) (Item No. 18165) is an analytical reference standard that is structurally categorized as a piperazine. It decreases fatty acid β-oxidation by reversibly inhibiting mitochondrial long-chain 3-ketoacyl thiolase (IC50 = 75 nM). This, in turn, stimulates glucose oxidation. In ischemic heart, trimetazidine reduces ischemia/reperfusion injury in clinical trials. Compounds that reduce mitochondrial fatty acid β-oxidation, including trimetazidine, have shown clinical efficacy against chronic stable angina in clinical trials. In part because of its ability to ameliorate testosterone cardiotoxicity, trimetazidine has been classified as a prohibited substance by the World Anti-Doping Agency. This product is intended for research and forensic applications.
使用1-(2,3,4-Trimethoxybenzyl)piperazine dihydrochloride or trimetazidine dihydrochloride can be used as a building block to synthesize: Phenylpropyl trimetazidine derivatives with potent cerebral vasodilator activity.Benzoylguanidine-trimetazidine derivatives for myocardial ischemic-reperfusion activity studies.
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