Dabigatran Impurity 8 - ≥95% , CAS No.1408238-40-3

CAS: 1408238-40-3 Cat. No.: D1333214 分子式: C₃₄H₄₀N₆O₆ 分子量: 628.72 PubChem CID: 70968095

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCCCCCOC(=O)NC(=O)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4
• IUPAC Name: ethyl 3-[[2-[[4-(hexoxycarbonylcarbamoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• InChIKey: FZKPGDBVPFJTPG-UHFFFAOYSA-N
• INCHI: 1S/C34H40N6O6/c1-4-6-7-10-21-46-34(44)38-32(42)24-12-15-26(16-13-24)36-23-30-37-27-22-25(14-17-28(27)39(30)3)33(43)40(20-18-31(41)45-5-2)29-11-8-9-19-35-29/h8-9,11-17,19,22,36H,4-7,10,18,20-21,23H2,1-3H3,(H,38,42,44)
• 異性体SMILES: CCCCCCOC(=O)NC(=O)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4
• PubChem CID: 70968095
• 分子量: 628.72

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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 Carboxylic acid esters Monocarboxylic acids and derivatives 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 - Carbamic acid ester - Tertiary carboxylic acid amide - Azole - Imidazole - Carboxamide group - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Secondary amine - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 628.700 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 17
• Exact Mass: 628.301 Da
• Monoisotopic Mass: 628.301 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 991.000
• 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