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Dabigatran

CAT: 1596-AR-D01000-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D01000-06Size:250 Units
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CAS Number
211914-51-1
Synonyms
3- (2- (((4-carbamimidoylphenyl) amino) methyl) -1-methyl-N- (pyridin-2-yl) -1H-benzo[d]imidazole-5-carboxamido) propanoic acid; N-[[2-[[[4- (Aminoiminomethyl) phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-?-alanine; BIBR 953; BIBR 953ZW; Dabigatran
Molecular Formula
C25H25N7O3
Molecular Weight
471.52
API Name
Dabigatran

Chemical Information

Dabigatran

Dabigatran is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-beta-alanine. The active metabolite of the prodrug dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor. It is a member of benzimidazoles, a beta-alanine derivative, a member of pyridines, a carboxamidine and an aromatic amide.

CAS Number211914-51-1
PubChem CID216210
IUPAC Name3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Molecular FormulaC25H25N7O3
Molecular Weight471.5
XLogP1.7
Topological Polar Surface Area150
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity757
SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N
InChI
InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
InChIKey
YBSJFWOBGCMAKL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dabigatran
CAS: 211914-51-1
CID: 216210
Formula: C25H25N7O3
MW: 471.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.5
XLogP31.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass471.20188768
Monoisotopic Mass471.20188768
Topological Polar Surface Area150 Ų
Heavy Atom Count35
Formal Charge0
Complexity757
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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CatalogName
163591Dabigatran

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