Diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate , CAS No.1179153

CAS: 1179153 Cat. No.: D945626 Molecular Weight: 410.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(NC(=C(C1C2=C(C=CC(=C2)N)OC(F)F)C(=O)OCC)C)C
• IUPAC Name: diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: ZWXQVRLBLQPGTB-UHFFFAOYSA-N
• INCHI: 1S/C20H24F2N2O5/c1-5-27-18(25)15-10(3)24-11(4)16(19(26)28-6-2)17(15)13-9-12(23)7-8-14(13)29-20(21)22/h7-9,17,20,24H,5-6,23H2,1-4H3
• Molecular Weight: 410.400

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: Phenoxy compounds Phenol ethers Aniline and substituted anilines Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Amino acids and derivatives Azacyclic compounds Dialkylamines Enamines Hydrocarbon derivatives Organic oxides Carbonyl compounds Organofluorides Organopnictogen compounds Primary amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Primary amine - Organofluoride - Organohalogen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Alkyl halide - Organic oxide - Carbonyl group - Organic nitrogen compound - Alkyl fluoride - Amine - Hydrocarbon derivative - 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: 410.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 410.165 Da
• Monoisotopic Mass: 410.165 Da
• Topological Polar Surface Area: 99.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 652.000
• 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