3,5-Pyridinedicarboxylic acid, 4-benzyl-1,4-dihydro-2,6-dimethyl-, diethyl ester , CAS No.1539-57-7

CAS: 1539-57-7 Cat. No.: P949773 Molecular Weight: 343.400 EC Number: 140-325-6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(NC(=C(C1CC2=CC=CC=C2)C(=O)OCC)C)C
• IUPAC Name: diethyl 4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: JHHPUDNXDLHTHP-UHFFFAOYSA-N
• INCHI: 1S/C20H25NO4/c1-5-24-19(22)17-13(3)21-14(4)18(20(23)25-6-2)16(17)12-15-10-8-7-9-11-15/h7-11,16,21H,5-6,12H2,1-4H3
• Molecular Weight: 343.400

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: Dicarboxylic acids and derivatives Benzene and substituted derivatives Vinylogous amides Enoate esters Amino acids and derivatives Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Enoate ester - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Secondary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - 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: 343.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 343.178 Da
• Monoisotopic Mass: 343.178 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 530.000
• 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