Trityl candesartan cilexetil

HCID 11029254

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 170791-09-0
標準SMILES: CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: MOHQWFWIPOOTGV-UHFFFAOYSA-N
分子式: C52H48N6O6
平均分子量: 853 g/mol
単同位体質量: 852.36353326

名称と識別子

優先名称: Trityl candesartan cilexetil
IUPAC: 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
英語名: Trityl candesartan cilexetil
分子式: C52H48N6O6
分子量: 852.97

名称と別名

Trityl candesartan cilexetil170791-09-0UNII-006A6A2YSO006A6A2YSOCandesartan cilexetil impurity H [EP]Candesartan cilexetil specified impurity H [EP]EC 605-586-7(1RS)-1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 2-ethoxy-1-((2'-(1-(triphenylmethyl)-1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-benzimidazole-7-carboxylate1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-((2'-(1-(triphenylmethyl)-1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, 1-(((cyclohexyloxy)carbonyl)oxy)ethyl ester2-Ethoxy-1-((2'-(1-trityl-1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl)methyl)-7-benzimidazolecarboxylic acid 1-(cyclohexyloxycarbonyloxy)ethyl esterCANDESARTAN CILEXETIL IMPURITY H [EP IMPURITY]1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester

名称をさらに表示

TritylCandesartan Cilexetil EP IMpurity H1-(((Cyclohexyloxy)Jikan cilexetil tritylCandesartan Impurity-HTritylCandesartanEsterCandesartan EP Impurity HTRITYL CANDESARTAN CILETEXITILN-Trityl Candesartan Cilexetil

CANDESARTAN CILEXETIL IMPURITY H (EP IMPURITY)(+-) 1-(CYCLOHEXYLOXYCARBONYLOXY)ETHYL-2-ETHOXY-1-((2'-(TRIPHENYLMETHYLTETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)1H-BENZIMIDAZOLE-7-CARBOXYLATE(+-) 1-(CYCLOHEXYLOXYCARBONYLOXY)ETHYL-2-ETHOXY-1-[[2'-(TRIPHENYLMETHYLTETRAZOL-5-YL)BIPHENYL-4-YL]METHYL]1H-BENZIMIDAZOLE-7-CARBOXYLATERefChem:192215Candesartan cilexetil impurity HCandesartan cilexetil specified impurity H(+-)-TRITYL CANDESARTAN CILEXETIL(+-)-1-(Ciclohexiloxicarboniloxi)etil-2-etoxi-1-((2'-(trifenilmetiltetrazol-5-il)bifenil)-4-il)metil)-1H-bencimidazol-7-carboxilato

データベース識別子

CAS: 170791-09-0
PubChem CID: 11029254
DTXSID: DTXSID901308612
UNII: 006A6A2YSO
EC Number: 605-586-7
Nikkaji: J1.640.925A

物性

構造計算による物性

XLogP: 11.9
極性表面積: 132 Å²
水素結合供与体数: 0
水素結合受容体数: 10
回転可能結合数: 17
重原子数: 64
形式電荷: 0
複雑度: 1,410

物理化学的性質

融点: 176 · 176-178°C (dec.)
比重(密度): 1.26 · 1.26±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: ホットDMSO、ホットメタノール
酸解離定数(Pka): 3.95 · 3.95±0.10(Predicted)
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 57.1% (4 of 7) of all reports.

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P263, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 03-12-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/7058

Hazard Classes and CategoriesSkin Irrit. 2 (14.3%)

安全データ

注意喚起語: 危険
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 H228

化学と産業

応用分野

使用Trityl Candesartan Cilexetil (Candesartan Cilexetil EP Impurity H) is an impurity of Candesartan (C175575), an angiotensin II type-1 receptor antagonist and used in treatment of congestive heart failure.