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Dabigatran ethyl ester hydrochloride

CAT: 0013-GTR19176834-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19176834-01Size:5 mg
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Description
Dabigatran ethyl ester hydrochloride is a dual-activity small molecule, functioning as a potent thrombin inhibitor and an effective NQO2 inhibitor with an IC50 of 0.8 μM. This compound is a valuable research tool for studying coagulation pathways and quinone oxidoreductase biology in biochemical and cellular assays.
CAS Number
211914-50-0
Product Name Alternative
Dabigatran ethyl ester, Dabigatran ethyl ester hydrochloride, Dabigatran ethyl ester Hydrochloride, Inhibitor, NQO2, inhibit, thrombin, Thrombin
Field of Research
Protein Biochemistry
Purity
98.70% (May vary between batches)
Solubility
DMSO:50 mg/mL (93.28 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (3.73 mM) ; H2O:5 mg/mL (9.33 mM)
Smiles
CCOC (=O) CCN (C1=CC=CC=N1) C (=O) C2=CC3=C (C=C2) N (C (=N3) CNC4=CC=C (C=C4) C (=N) N) C.Cl
Molecular Formula
C27H30ClN7O3
Molecular Weight
536.03
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo(d)imidazole-5-carboxamido)propanoate hydrochloride
CAS Number211914-50-0
PubChem CID18412337
IUPAC Nameethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
Molecular FormulaC27H30ClN7O3
Molecular Weight536.0
Topological Polar Surface Area139
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count38
Formal Charge0
Complexity788
SMILES
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C.Cl
InChI
InChI=1S/C27H29N7O3.ClH/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29;/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29);1H
InChIKey
FHWBKCGBULSVFO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo(d)imidazole-5-carboxamido)propanoate hydrochloride
CAS: 211914-50-0
CID: 18412337
Formula: C27H30ClN7O3
MW: 536.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass535.2098655
Monoisotopic Mass535.2098655
Topological Polar Surface Area139 Ų
Heavy Atom Count38
Formal Charge0
Complexity788
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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