Amlodipine besilate impurity E - ≥95% , CAS No.140171-65-9

CAS: 140171-65-9 Cat. No.: A1066274 Molecular Weight: 422.9 EC Number: 642-060-6 PubChem CID: 11293140

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OCC)COCCN)C
• IUPAC Name: diethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: BGGLOZPVAWMSEB-UHFFFAOYSA-N
• INCHI: 1S/C21H27ClN2O5/c1-4-28-20(25)17-13(3)24-16(12-27-11-10-23)19(21(26)29-5-2)18(17)14-8-6-7-9-15(14)22/h6-9,18,24H,4-5,10-12,23H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OCC)COCCN)C
• PubChem CID: 11293140
• Molecular Weight: 422.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines
        • Level5 Dihydropyridines
          • Level6 Dihydropyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Dihydropyridines
• Direct Parent: Dihydropyridinecarboxylic acids and derivatives
• Alternative Parents: Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Vinylogous amides Enoate esters Amino acids and derivatives Enamines Dialkylamines Dialkyl ethers Azacyclic compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Amino acid or derivatives - Secondary amine - Carboxylic acid derivative - Dialkyl ether - Secondary aliphatic amine - Azacycle - Enamine - Ether - Organic oxygen compound - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Organooxygen compound - Amine - Organic oxide - Carbonyl group - Organonitrogen compound - Primary aliphatic amine - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. These are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.
• 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: 422.900 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 422.161 Da
• Monoisotopic Mass: 422.161 Da
• Topological Polar Surface Area: 99.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 661.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1