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BIBR-1048

CAT: 0607-A8381-5.1Size: 10 mM (in 1mL DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-A8381-5.1Size:10 mM (in 1mL DMSO)
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Description
Thrombin inhibitor
CAS Number
211915-06-9
Product Name Alternative
ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Field of Research
Proteases Thrombin
Purity
0.9811
Form
A solid
Solubility
≥30 mg/mL in DMSO; insoluble in H2O; ≥22.13 mg/mL in EtOH
Smiles
CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N
Molecular Formula
C34H41N7O5
Molecular Weight
627.73
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Dabigatran Etexilate

Dabigatran etexilate is an oral prodrug that is hydrolyzed to the competitive and reversible direct thrombin inhibitor [dabigatran]. Dabigatran etexilate may be used to decrease the risk of venous thromboembolic events in patients in whom anticoagulation therapy is indicated. In contrast to warfarin, because its anticoagulant effects are predictable, lab monitoring is not necessary. Dabigatran etexilate was approved by the FDA in 2010.

CAS Number211915-06-9
PubChem CID135565674
IUPAC Nameethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Molecular FormulaC34H41N7O5
Molecular Weight627.7
XLogP5.3
Topological Polar Surface Area152
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Heavy Atom Count46
Formal Charge0
Complexity991
SMILES
CCCCCCOC(=O)NC(=N)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4
InChI
InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
InChIKey
KSGXQBZTULBEEQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dabigatran Etexilate
CAS: 211915-06-9
CID: 135565674
Formula: C34H41N7O5
MW: 627.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight627.7
XLogP35.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Exact Mass627.31691743
Monoisotopic Mass627.31691743
Topological Polar Surface Area152 Ų
Heavy Atom Count46
Formal Charge0
Complexity991
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A10139-50BIBR-1048 50mg
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