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Dabigatran ethyl ester hydrochloride

CAT: 0013-GTR19156190-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19156190-01Size:200 mg
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Description
Dabigatran ethyl ester hydrochloride is an effective inhibitor of ribosyl dihydronicotinic acid amide dehydrogenase (NQO2) with an IC50 value of 0.8 μM and is a thrombin inhibitor.
CAS Number
211914-50-0
Purity
>98% (HPLC)
Solubility
DMSO:50 mg/mL (93.28 mM) ; H2O:5 mg/mL (9.33 mM; Need ultrasonic)
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
Storage temperature: -20°C. Stability: ≥ 2 years
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
Loading 3D structure...
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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