TIZANIDINE RELATED COMPOUND B (N-アセチルチザニジン)
1-[2-[(5-Chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydroimidazol-1-yl]ethanone
基本情報
- CAS
173532-15-5- 標準SMILES
CC(=O)N1CCN=C1Nc1c(Cl)ccc2nsnc12- InChIKey
NBGDKTHDTLEUQJ-UHFFFAOYSA-N- 分子式
- C11H10ClN5OS
- 平均分子量
- 295.75 g/mol
- 単同位体質量
- 295.0294588
名称と識別子
- 優先名称
- 1-[2-[(5-Chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydroimidazol-1-yl]ethanone
- IUPAC
- 1-[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydroimidazol-1-yl]ethanone
- 現地名
- TIZANIDINE RELATED COMPOUND B (N-アセチルチザニジン)
- 英語名
- TIZANIDINE RELATED COMPOUND B (50 MG) (N-ACETYLTIZANIDINE)
- 分子式
- C11H10ClN5OS
- 分子量
- 295.75
名称と別名
1-[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydroimidazol-1-yl]ethanone1-[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydro-1H-imidazol-1-yl]Ethanone1-(2-((5-Chloro-2,1,3-benzothiadiazol-4-yl)amino)-4,5-dihydro-1H-imidazol-1-yl)ethanone1-(2-((5-chloro-2,1,3-benzothiadiazol-4-yl)amino)-4,5-dihydroimidazol-1-yl)ethanoneRefChem:420860605-682-9N-Acetyltizanidine173532-15-5N-Acetyl tizanidineTizanidine impurity 201H24A2KGEE1-(2-((5-Chlorobenzo[c][1,2,5]thiadiazol-4-yl)amino)-4,5-dihydro-1H-imidazol-1-yl)ethan-1-one
名称をさらに表示
TIZANIDINE RELATED COMPOUND B (N-アセチルチザニジン)Tizanidine USP RC BTizanidin Related Compound BTizanidine USP Related Compound BTizanidine USP Related Compound B (N-Acetyltizanidine)TIZANIDINE RELATED COMPOUND B (50 MG) (N-ACETYLTIZANIDINE)Tizanidine Related Compound B (N-acetyltizanidine) (1667924)1-Acetyl-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4,5-dihydro-1H-imidazol-2-amine1-[2-[(6-chloro-2,1,3-benzothiadiazol-7-yl)amino]-4,5-dihydroimidazol-1-yl]ethanone
1-(2-((5-Chlorobenzo(C)(1,2,5)thiadiazol-4-yl)amino)-4,5-dihydro-1H-imidazol-1-yl)ethanone1H-Imidazol-2-amine, 1-acetyl-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4,5-dihydroEthanone, 1-(2-((5-chloro-2,1,3-benzothiadiazol-4-yl)amino)-4,5-dihydro-1H-imidazol-1-yl)-1-(2-((5-chlorobenzo[c][1,2,5]thiadiazol-4-yl)amino)-4,5-dihydro-1H-imidazol-1-yl)ethanone1-{2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydro-1H-imidazol-1-yl}ethan-1-oneTizanidine Impurity 6N-Acetyltizanidine; Tizanidine Related Compound BUNII-1H24A2KGEE
データベース識別子
- CAS
173532-15-5- PubChem CID
- 12988207
- DTXSID
DTXSID201125685- UNII
- 1H24A2KGEE
- EC Number
- 605-682-9
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 98.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 2
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 407
物理化学的性質
- 沸点
- 431.3 · 431.3±55.0 °C(Predicted)
- 比重(密度)
- 1.69 · 1.69±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-30°C
- 溶解性
- Chloroform (Slightly), Methanol (Slightly)
- 酸解離定数(Pka)
- 0.95 · 0.95±0.20(Predicted)
- 主な用途
- 医薬品（低分子化合物）
- InChI
- 1S/C11H10ClN5OS/c1-6(18)17-5-4-13-11(17)14-9-7(12)2-3-8-10(9)16-19-15-8/h2-3H,4-5H2,1H3,(H,13,14)
- InChIKey
- NBGDKTHDTLEUQJ-UHFFFAOYSA-N
- SMILES
- [s]1nc2c(n1)ccc(c2NC3=NCCN3C(=O)C)Cl
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+H332 (50%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationREACH registered substance: 1-[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydroimidazol-1-yl]ethanone (EC: 605-682-9)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- wgk
- WGK 3
- hs_code
- 2934990002
- 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
応用分野
使用N-Acetyl Tizanidine, is a derivative of Tizanidine (T449500), an α2-adrenergic agonist, a centrally active myotonolytic, and a muscle relaxant (skeletal).
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化合物ノート
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