Dehydro Nifedipine - Moligand™,≥95% , CAS No.67035-22-7

CAS: 67035-22-7 Cat. No.: D769191 Formula: C₁₇H₁₆N₂O₆ Molecular Weight: 344.32 EC Number: 620-752-9

GRADE & PURITY Moligand™, ≥95%

Synonyms

Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate | BAY-b 4759 | 2,6-Dimethyl-4-(2´-nitrophenyl)-3,5-pyridinecarboxylic acid dimethyl ester

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Overview

Dehydro nifedipine (BAY-b 4759) is a metabolite of Nifedipine (HY-B0284). Nifedipine (BAY-a-1040) is a potent calcium channel blocker and an agent of choice for cardiac insufficiencies.

Specifications

Synonyms

Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate | BAY-b 4759 | 2,6-Dimethyl-4-(2´-nitrophenyl)-3,5-pyridinecarboxylic acid dimethyl ester

Specifications & Purity

Moligand™,≥95%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

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

Grade

Moligand™

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
• IUPAC Name: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
• InChIKey: UMQHJQGNGLQJPF-UHFFFAOYSA-N
• INCHI: 1S/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8H,1-4H3
• Isomeric SMILES: CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
• Molecular Weight: 344.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Pyridinecarboxylic acids Nitrobenzenes Nitroaromatic compounds Methylpyridines Dicarboxylic acids and derivatives Methyl esters Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Nitrobenzene - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Nitroaromatic compound - Methylpyridine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: Light sensitive
• Melt Point(°C): 100-105 °C
• Molecular Weight: 344.320 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 344.101 Da
• Monoisotopic Mass: 344.101 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 492.000
• 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