Dabigatran ethyl ester - Moligand™,≥98% , CAS No.429658-95-7

CAS: 429658-95-7 Cat. No.: D646164 Formule: C₂₇H₂₉N₇O₃ Poids moléculaire: 499.58 PubChem CID: 446804

GRADE & PURITY Moligand™, ≥98%

Synonyms

AC-27058 | Dabigatran etexilate related compound B [USP] | HB1174 | Dabigatran (ethyl ester) | Ethyl 3-((2-((4-carbamimidoylanilino)methyl)-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino)propanoate | BIBR 951 | ethyl 3-[[2-[(4-carbamimidoylanilino)me

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Dabigatran ethyl ester is an emerging anticoagulant which is a direct inhibitor of thrombin activity.

Specifications

Synonymes

AC-27058 | Dabigatran etexilate related compound B [USP] | HB1174 | Dabigatran (ethyl ester) | Ethyl 3-((2-((4-carbamimidoylanilino)methyl)-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino)propanoate | BIBR 951 | ethyl 3-[[2-[(4-carbamimidoylanilino)me

Spécifications et pureté

Moligand™,≥98%

Mécanismes biochimiques et physiologiques

Dabigatran ethyl ester is an emerging oral anticoagulant which is a direct inhibitor of thrombin activity. \nIC50 value:\nTarget: thrombin Dabigatran provides a stable anticoagulation effect without any need to perform periodical laboratory controls. Of n

Conditions de stockage de stockage

Protected from light,Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528764250
• Sourires canoniques: 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
• IUPAC Name: ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• InChIKey: BGLLICFSSKPUMR-UHFFFAOYSA-N
• INCHI: 1S/C27H29N7O3/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)
• Isomères 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
• PubChem CID: 446804
• Poids moléculaire: 499.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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 and derivatives Carboxylic acid esters Azacyclic compounds Carboxamidines Carboximidamides Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
• 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 - Carboxamide group - Carboxylic acid ester - Carboximidamide - Secondary amine - Azacycle - Amidine - Carboxylic acid amidine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Amine - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: H2O : 1 mg/mL (2.00 mM; ultrasonic and warming and heat to 80°C) DMSO : 1 mg/mL (2.00 mM; Need ultrasonic)
• Sensibilité: light & Moisture sensitive
• Poids moléculaire: 499.600 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 499.233 Da
• Monoisotopic Mass: 499.233 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 788.000
• Isotope Atom Count: 0
• 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