Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo(d)imidazole-5-carboxamido)propanoate hydrochloride

HCID 18412337

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Grundinformationen

CAS: 211914-50-0
Standard-SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1.Cl
InChIKey: FHWBKCGBULSVFO-UHFFFAOYSA-N
Summenformel: C27H30ClN7O3
Durchschnittliche Molmasse: 536 g/mol
Monoisotopische Masse: 535,2098655

Namen und Bezeichner

Bevorzugter Name: 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
Englischer Name: N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-beta-alanine ethyl ester hydrochloride
Summenformel: C27H29N7O3.ClH
Molmasse: 536.03

Namen und Synonyme

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

Weitere Namen anzeigen

DGB-3Impurity XDabigatran Impurity 6Dabigatran etexilate-3Dabigatran Impurity 20Dabigatran Impurity 1 HClDabigatran Impurity O HClDabigatran Impurity 73 HClDabigatran Impurity 23 HClDabigatran etexilate impurity1520

b-Alanine,N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl esterbeta-Alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester, hydrochloride (1:1)beta-Alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester, monohydrochlorideFHWBKCGBULSVFO-UHFFFAOYSA-Nbeta-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, hydrochloride (1:1)beta-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, monohydrochloridess-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, monohydrochloride (9CI); Dabigatran Ethyl Ester MonohydrochloridMFCD09833628

Datenbank-Bezeichner

CAS: 211914-50-0
PubChem CID: 18412337
DTXSID: DTXSID00593523
UNII: DBB8W334AN
EC Number: 801-940-1

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 139 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 11
Schwere Atome: 38
Formalladung: 0
Komplexität: 788

Physikochemische Eigenschaften

storage temp.: -20 °C · Store at -20°C
Löslichkeit: Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly), Water (Slightly)
Aggregatzustand: Solid
Farbe: White to Pale Yellow
Stabilität: 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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 21-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/31790

Hazard Classes and CategoriesSkin Irrit. 2 (80%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315

Chemie und Industrie

Anwendungen

VerwendenDabigatran Ethyl Ester Hydrochloride Salt is a derivative of Dabigatran (D100090), acting as nonpeptide, direct thrombin inhibitor. Antithrombotic.