GRADE & PURITY ≥97%

Synonyms

A890642 | 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester | Desethyl Felodipine | LHAOQTPGTBGTIG-UHFFFAOYSA-N | 4-(2,3-Dichlorophenyl)-5-(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylicacid | B

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A890642 | 4-(2, 3-dichlorophenyl)-2, 6-dimethyl-1, 4-dihydropyridine-3, 5-dicarboxylic acid monomethyl ester | Desethyl Felodipine | LHAOQTPGTBGTIG-UHFFFAOYSA-N | 4-(2, 3-Dichlorophenyl)-5-(methoxycarbonyl)-2, 6-dimethyl-1, 4-dihydropyridine-3-carboxylicacid | B

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(C(=CC=C2)Cl)Cl)C(=O)O
• IUPAC Name: 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
• InChIKey: LHAOQTPGTBGTIG-UHFFFAOYSA-N
• INCHI: 1S/C16H15Cl2NO4/c1-7-11(15(20)21)13(9-5-4-6-10(17)14(9)18)12(8(2)19-7)16(22)23-3/h4-6,13,19H,1-3H3,(H,20,21)
• Isomeric SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(C(=CC=C2)Cl)Cl)C(=O)O
• Alternate CAS: 105580-45-8
• Molecular Weight: 356.20
• Reaxy-Rn: 4552837
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4552837&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: Dichlorobenzenes Aryl chlorides Dicarboxylic acids and derivatives Vinylogous amides Methyl esters Enoate esters Amino acids Azacyclic compounds Carboxylic acids Dialkylamines Enamines Organochlorides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Amino acid - Carboxylic acid derivative - Secondary amine - Enamine - Azacycle - Carboxylic acid - Secondary aliphatic amine - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Organohalogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - 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: 356.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 355.038 Da
• Monoisotopic Mass: 355.038 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 585.000
• 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