CAS 211914-50-0 Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo(d)imidazole-5-carboxamido)propanoate hydrochloride (HCID 18412337)

基本情報

CAS: 211914-50-0
標準SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1.Cl
InChIKey: FHWBKCGBULSVFO-UHFFFAOYSA-N
分子式: C27H30ClN7O3
平均分子量: 536 g/mol
単同位体質量: 535.2098655

名称と識別子

優先名称: Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo(d)imidazole-5-carboxamido)propanoate hydrochloride
IUPAC: ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
現地名: 3-(2-(((4-カルバムイミドイルフェニル)アミノ)メチル)-1-メチル-N-(ピリジン-2-イル)-1H-ベンゾ[D]イミダゾール-5-カルボキサミド)プロパン酸エチル塩酸塩
英語名: N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-beta-alanine ethyl ester hydrochloride
分子式: C27H29N7O3.ClH
分子量: 536.03

名称と別名

Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate hydrochlorideEthyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo(d)imidazole-5-carboxamido)propanoate hydrochlorideRefChem:594623801-940-1211914-50-0Dabigatran Ethyl Ester HydrochlorideDabigatran (ethyl ester hydrochloride)Dabigatran Ethyl Ester Hydrochloride SaltDBB8W334ANUNII-DBB8W334ANethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochlorideDabigatran Impurity 66

名称をさらに表示

3-(2-(((4-カルバムイミドイルフェニル)アミノ)メチル)-1-メチル-N-(ピリジン-2-イル)-1H-ベンゾ[D]イミダゾール-5-カルボキサミド)プロパン酸エチル塩酸塩DGB-3Impurity XDabigatran Impurity 6Dabigatran etexilate-3Dabigatran Impurity 20

物性

構造計算による物性

極性表面積: 139 Å²
水素結合供与体数: 4
水素結合受容体数: 7
回転可能結合数: 11
重原子数: 38
形式電荷: 0
複雑度: 788

物理化学的性質

貯蔵温度: -20 °C · Store at -20°C
溶解性: Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly), Water (Slightly)
外見: Solid
色: White to Pale Yellow
安定性: Hygroscopic
InChIKey: FHWBKCGBULSVFO-UHFFFAOYSA-N
SMILES: CN1C(=NC2C=C(C(=O)N(C3N=CC=CC=3)CCC(=O)OCC)C=CC1=2)CNC1C=CC(C(N)=N)=CC=1.Cl

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.