Dabigatran Carboxamide Ethyl Ester - ≥95% , CAS No.1422435-41-3

CAS: 1422435-41-3 Cat. No.: D1309523 Molecular Weight: 500.55 PubChem CID: 71258113

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=O)N)C
• IUPAC Name: ethyl 3-[[2-[(4-carbamoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• InChIKey: ATPVLOGCHWOVKJ-UHFFFAOYSA-N
• INCHI: 1S/C27H28N6O4/c1-3-37-25(34)13-15-33(23-6-4-5-14-29-23)27(36)19-9-12-22-21(16-19)31-24(32(22)2)17-30-20-10-7-18(8-11-20)26(28)35/h4-12,14,16,30H,3,13,15,17H2,1-2H3,(H2,28,35)
• Isomeric SMILES: CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=O)N)C
• PubChem CID: 71258113
• Molecular Weight: 500.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Benzimidazoles Benzamides Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives Secondary alkylarylamines Pyridines and derivatives N-substituted imidazoles Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzamide - Benzamide - Benzimidazole - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Aralkylamine - Secondary aliphatic/aromatic amine - N-substituted imidazole - Pyridine - Imidolactam - Imidazole - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Primary carboxylic acid amide - Carboxylic acid ester - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 500.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 500.217 Da
• Monoisotopic Mass: 500.217 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 789.000
• 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