1,4-Dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic Acid Di-tert-butyl Ester - ≥98%(HPLC)(T) , CAS No.55536-71-5

CAS: 55536-71-5 Cat. No.: D154595 Molecular Weight: 309.41 EC Number: 625-338-1

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

DTXSID50403466 | Di-tert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate | Ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate | SY052983 | 2,6-Dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid di-tert-butyl ester | 1,4-Dihydro-2,6-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

It is a functionalized dihydropyridine compound. It has been employed as a reductant in the catalytic asymmetric reductive amination of aldehydes.

Specifications

Synonyms

DTXSID50403466 | Di-tert-butyl 2, 6-dimethyl-1, 4-dihydropyridine-3, 5-dicarboxylate | Ditert-butyl 2, 6-dimethyl-1, 4-dihydropyridine-3, 5-dicarboxylate | SY052983 | 2, 6-Dimethyl-1, 4-dihydro-pyridine-3, 5-dicarboxylic acid di-tert-butyl ester | 1, 4-Dihydro-2, 6-

Specifications & Purity

≥98%(HPLC)(T)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 504763030
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763030
• Canonical Smiles: CC1=C(CC(=C(N1)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• IUPAC Name: ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: WSWDAKKWVAVVAI-UHFFFAOYSA-N
• INCHI: 1S/C17H27NO4/c1-10-12(14(19)21-16(3,4)5)9-13(11(2)18-10)15(20)22-17(6,7)8/h18H,9H2,1-8H3
• Isomeric SMILES: CC1=C(CC(=C(N1)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• WGK Germany: 3
• Molecular Weight: 309.41
• Reaxy-Rn: 485768
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=485768&ln=

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 Vinylogous amides Enoate esters Enamines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Carboxylic acid ester - Enamine - Secondary aliphatic amine - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Aliphatic 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

• Sensitivity: Air sensitive
• Melt Point(°C): 156 °C(dec.)
• Molecular Weight: 309.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 309.194 Da
• Monoisotopic Mass: 309.194 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 494.000
• 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