3-Acetyl rocuronium

HCID 67897955CAS 122483-73-2

基本情報

標準SMILES: C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1
InChIKey: IYNFYELGQJULSR-PWXDFCLTSA-M
分子式: C34H55N2O5+
平均分子量: 571.8 g/mol

名称と識別子

優先名称: 3-Acetyl rocuronium
IUPAC: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
英語名: 3-Acetyl RocuroniuM BroMide
分子式: C34H55N2O5.Br
分子量: 651.72

名称と別名

3-Acetyl rocuroniumT5YRI793K8UNII-T5YRI793K8745754-38-5ROCURONIUM BROMIDE IMPURITY B [EP IMPURITY]1-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-3,17-BIS(ACETYLOXY)-2-(4-MORPHOLINYL)ANDROSTAN-16-YL)-1-(2-PROPEN-1-YL)PYRROLIDINIUM1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)-2-(4-morpholinyl)androstan-16-yl)-1-(2-propen-1-yl)pyrrolidiniumPYRROLIDINIUM, 1-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-3,17-BIS(ACETYLOXY)-2-(4-MORPHOLINYL)ANDROSTAN-16-YL)-1-(2-PROPEN-1-YL)-Pyrrolidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(4-morpholinyl)androstan-16-yl)-1-(2-propen-1-yl)-ROCURONIUM BROMIDE IMPURITY B (EP IMPURITY)RefChem:198221122483-73-2

名称をさらに表示

Rocuronium impurity BRocuronium EP Impurity BRocuronium Bromide Impurity IVRocuronium EP impurity B bromideRocuronium Bromide EP Impurity B BromideRocuronium Bromide Impurity 2(EP Impurity B)RocuroniuM BroMide EP IMpurity B (IMpurity 15)Rocuronium Bromide Impurity 2（Rocuronium Bromide EP Impurity B）

3-Acetyl rocuronium bromideRocuronium Bromide EP Impurity B3-Acetyl rocuronium bromide [USP]Rocuronium bromide impurity B [EP]1-Allyl-1-(3,17-diacetoxy-2-(morpholin-4-yl)-5-androstan-16-yl)pyrrolidinium bromidePyrrolidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(4-morpholinyl)androstan-16-yl)-1-(2-propen-1-yl)-, bromide (1:1)

データベース識別子

CAS: 122483-73-2、745754-38-5
PubChem CID: 67897955
UNII: T5YRI793K8
EC Number: 806-464-8

物性

構造計算による物性

XLogP: 5.6
極性表面積: 65.1 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 8
重原子数: 41
形式電荷: 1
複雑度: 1,010

物理化学的性質

融点: 165 °C · >165°C (dec.)
貯蔵温度: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
溶解性: クロロホルム（微量、超音波処理）、メタノール（微量）、水（微量）
外見: 個体
色: ホワイトからオフホワイト

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Danger

H300 (50%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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. 2 (50%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H300

化学と産業

応用分野

使用3-Acetyl Rocuronium Bromide is an impuritiy of Rocuronium bromide (R639500), an aminosteroid and a competitive neuromuscular blocker.

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