Monomethyl 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate - ≥98% , CAS No.74936-72-4

CAS: 74936-72-4 Cat. No.: D122341 Molecular Weight: 332.316 EC Number: 278-034-2

GRADE & PURITY ≥98%

Synonyms

5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylicacid | 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-5-methoxycarbonyl-pyridine-3-carboxylic acid | 2-methyl-acrylonitrile | 5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Derivative of 1,4-dihydropyridine used in the therapy and prevention of atherosclerotic degradation of arterial walls.

Specifications

Synonyms

5-(Methoxycarbonyl)-2, 6-dimethyl-4-(3-nitrophenyl)-1, 4-dihydropyridine-3-carboxylicacid | 1, 4-dihydro-2, 6-dimethyl-4-(3-nitrophenyl)-5-methoxycarbonyl-pyridine-3-carboxylic acid | 2-methyl-acrylonitrile | 5-(Methoxycarbonyl)-2, 6-dimethyl-4-(3-nitrophenyl)

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• InChIKey: JPXPPUOCSLMCHK-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)
• Isomeric SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
• Molecular Weight: 332.316
• Reaxy-Rn: 4206959
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4206959&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: Nitrobenzenes Nitroaromatic compounds Dicarboxylic acids and derivatives Vinylogous amides Methyl esters Enoate esters Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Carboxylic acids Enamines Dialkylamines Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Vinylogous amide - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Amino acid - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Enamine - Azacycle - Organic 1,3-dipolar compound - Organic oxoazanium - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Amine - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - 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

• Solubility: Soluble in DMSO
• Melt Point(°C): 203 °C
• Molecular Weight: 332.310 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 332.101 Da
• Monoisotopic Mass: 332.101 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 631.000
• 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