Darodipine - ≥98% , CAS No.72803-02-2

CAS: 72803-02-2 Cat. No.: D694030 Molecular Weight: 371.39 PubChem CID: 51701

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC3=NON=C32)C(=O)OCC)C)C
• IUPAC Name: diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: QERUYFVNIOLCHV-UHFFFAOYSA-N
• INCHI: 1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC3=NON=C32)C(=O)OCC)C)C
• PubChem CID: 51701
• Molecular Weight: 371.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxadiazoles
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Dicarboxylic acids and derivatives Benzenoids Vinylogous amides Heteroaromatic compounds Furazans Enoate esters Amino acids and derivatives Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxadiazole - Dihydropyridinecarboxylic acid derivative - Dihydropyridine - Dicarboxylic acid or derivatives - Benzenoid - Hydropyridine - Azole - Heteroaromatic compound - Furazan - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Oxadiazole - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Azacycle - Enamine - Secondary aliphatic amine - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 371.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 371.148 Da
• Monoisotopic Mass: 371.148 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 632.000
• 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