Dabigatran Impurity p - ≥95% , CAS No.1408238-37-8

CAS: 1408238-37-8 Cat. No.: D1305044 Peso molecular: 600.66 PubChem CID: 70984799

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCCCCCOC(=O)NC(=O)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)O)C4=CC=CC=N4
• IUPAC Name: 3-[[2-[[4-(hexoxycarbonylcarbamoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
• InChIKey: GYSMJNALQPNLBO-UHFFFAOYSA-N
• INCHI: 1S/C32H36N6O6/c1-3-4-5-8-19-44-32(43)36-30(41)22-10-13-24(14-11-22)34-21-28-35-25-20-23(12-15-26(25)37(28)2)31(42)38(18-16-29(39)40)27-9-6-7-17-33-27/h6-7,9-15,17,20,34H,3-5,8,16,18-19,21H2,1-2H3,(H,39,40)(H,36,41,43)
• Isómeros SMILES: CCCCCCOC(=O)NC(=O)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)O)C4=CC=CC=N4
• PubChem CID: 70984799
• Peso molecular: 600.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Benzimidazoles Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives Secondary alkylarylamines Pyridines and derivatives N-substituted imidazoles Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Carbamate esters Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzamide - Benzimidazole - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Aralkylamine - N-substituted imidazole - Pyridine - Imidolactam - Heteroaromatic compound - Azole - Carbamic acid ester - Tertiary carboxylic acid amide - Imidazole - Carboxamide group - Amino acid or derivatives - Amino acid - Monocarboxylic acid or derivatives - Secondary amine - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 600.700 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 15
• Exact Mass: 600.27 Da
• Monoisotopic Mass: 600.27 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 960.000
• 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