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Dabigatran-d3 , CAS No.1246817-44-6

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Item Number
D646788
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D646788-1mg
1mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$258.90
D646788-5mg
5mg
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Production requires sourcing of materials. We appreciate your patience and understanding.
$883.90

Basic Description

Synonyms HY-10163S1 | Dabigatran-d3 | N-{2-[(4-Carbamimidoylanilino)methyl]-1-(~2~H_3_)methyl-1H-benzimidazole-5-carbonyl}-N-pyridin-2-yl-beta-alanine | 1246817-44-6 | 3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2-
Biochemical and Physiological Mechanisms Dabigatran-d 3 is the deuterium labeled Dabigatran. Dabigatran (BIBR 953), an oral anticoagulant, is a reversible, potent, competitive direct thrombin inhibitor (Ki=4.5 nM). Dabigatran (BIBR 953) also inhibits thrombin-induced platelet aggregation (IC50=1
Storage Temp Store at -20°C
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Product Description

Dabigatran-d 3 is the deuterium labeled Dabigatran. Dabigatran (BIBR 953), an oral anticoagulant, is a reversible, potent, competitive direct thrombin inhibitor (Ki=4.5 nM). Dabigatran (BIBR 953) also inhibits thrombin-induced platelet aggregation (IC50=10 nM).

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organoheterocyclic compounds
Class Benzimidazoles
Subclass Not available
Intermediate Tree Nodes Not available
Direct Parent Benzimidazoles
Alternative Parents Phenylalkylamines  Aniline and substituted anilines  Secondary alkylarylamines  Pyridines and derivatives  N-substituted imidazoles  Imidolactams  Tertiary carboxylic acid amides  Heteroaromatic compounds  Amino acids  Monocarboxylic acids and derivatives  Carboxylic acids  Carboximidamides  Carboxamidines  Azacyclic compounds  Carbonyl compounds  Hydrocarbon derivatives  Organic oxides  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents Benzimidazole - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Imidolactam - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazole - Amino acid or derivatives - Amino acid - Carboxamide group - Carboximidamide - Secondary amine - Azacycle - Amidine - Carboxylic acid amidine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
External Descriptors Not available

Names and Identifiers

IUPAC Name 3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
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)/i1D3
InChIKey YBSJFWOBGCMAKL-FIBGUPNXSA-N
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
Isomeric SMILES [2H]C([2H])([2H])N1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N
Molecular Weight 474.53
Reaxy-Rn 9168207
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9168207&ln=

Certificates(CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Molecular Weight 474.500 g/mol
XLogP3 1.700
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 7
Rotatable Bond Count 9
Exact Mass 474.221 Da
Monoisotopic Mass 474.221 Da
Topological Polar Surface Area 150.000 Ų
Heavy Atom Count 35
Formal Charge 0
Complexity 757.000
Isotope Atom Count 3
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Solution Calculators

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