Dabigatran etexilate mesylate - ≥99% , CAS No.872728-81-9

CAS: 872728-81-9 Cat. No.: D304812 Peso molecular: 723.86 Número EC: 828-727-6

GRADE & PURITY ≥99%

Synonyms

ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methanesulfonic acid | Dabigatran etexilate methanesulfonate | Dabigatran etexilate mesylate | s5960 | DTXSID20236248 | EX-A

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methanesulfonic acid | Dabigatran etexilate methanesulfonate | Dabigatran etexilate mesylate | s5960 | DTXSID20236248 | EX-A

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504766413
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766413
• Sonrisas canónicas: 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.CS(=O)(=O)O
• IUPAC Name: ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methanesulfonic acid
• InChIKey: XETBXHPXHHOLOE-UHFFFAOYSA-N
• INCHI: 1S/C34H41N7O5.CH4O3S/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;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)
• Isómeros 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.CS(=O)(=O)O
• CAS alternativo: 593282-20-3
• Peso molecular: 723.86
• Reaxy-Rn: 21807771
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21807771&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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 Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxamidines Carboximidamides Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzimidazole - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Imidolactam - Azole - Imidazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxylic acid ester - Carboxamide group - Carbonic acid derivative - Amino acid or derivatives - Monocarboxylic acid or derivatives - Amidine - Carboxylic acid amidine - Organic 1,3-dipolar compound - Carboxylic acid derivative - Azacycle - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxygen compound - Amine - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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: methanesulfonate salt

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

Propiedades químicas y físicas

• Solubilidad: ≥36.19 mg/mL in DMSO; insoluble in H2O; ≥45.8 mg/mL in EtOH with gentle warming
• Peso molecular: 723.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 17
• Exact Mass: 723.305 Da
• Monoisotopic Mass: 723.305 Da
• Topological Polar Surface Area: 217.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1100.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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