Oxodipine , CAS No.90729-41-2

CAS: 90729-41-2 Cat. No.: O1015174 Molecular Weight: 359.400

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(NC(=C(C1C2=C3C(=CC=C2)OCO3)C(=O)OC)C)C
• IUPAC Name: 5-O-ethyl 3-O-methyl 4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: MSOAVHHAZCMHDI-UHFFFAOYSA-N
• INCHI: 1S/C19H21NO6/c1-5-24-19(22)15-11(3)20-10(2)14(18(21)23-4)16(15)12-7-6-8-13-17(12)26-9-25-13/h6-8,16,20H,5,9H2,1-4H3
• Molecular Weight: 359.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Dicarboxylic acids and derivatives Benzenoids Vinylogous amides Methyl esters Enoate esters Amino acids and derivatives Oxacyclic compounds Acetals Azacyclic compounds Enamines Dialkylamines Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Dihydropyridinecarboxylic acid derivative - Dihydropyridine - Dicarboxylic acid or derivatives - Hydropyridine - Benzenoid - Methyl ester - Enoate ester - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Oxacycle - Acetal - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 359.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 359.137 Da
• Monoisotopic Mass: 359.137 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 652.000
• 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