Elgodipine , CAS No.119413-55-7

CAS: 119413-55-7 Cat. No.: E1038207 PubChem CID: 60701

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

Canonical Smiles

CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=C3C(=CC=C2)OCO3)C(=O)OCCN(C)CC4=CC=C(C=C4)F

IUPAC Name

3-O-[2-[(4-fluorophenyl)methyl-methylamino]ethyl] 5-O-propan-2-yl 4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

InChIKey

ZGRIPYHIFXGCHR-UHFFFAOYSA-N

INCHI

1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,26,31H,13-16H2,1-5H3

Isomeric SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=C3C(=CC=C2)OCO3)C(=O)OCCN(C)CC4=CC=C(C=C4)F

Alternate CAS

119413-55-7

PubChem CID

60701

MeSH Entry Terms

elgodipine;IQB 875;IQB-875;isopropyl (2-(N-methyl-N-(4-fluorobenzyl)amine)ethyl-2,6-dimethyl-4-(2',3'-methylenedioxyphenyl)-1,5-dihydropyridine-3,5-dicarboxylate)

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 Phenylmethylamines Benzylamines Aralkylamines Fluorobenzenes Aryl fluorides Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Trialkylamines Amino acids and derivatives Acetals Oxacyclic compounds Azacyclic compounds Dialkylamines Enamines Organic oxides Carbonyl compounds Organofluorides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Benzodioxole - Phenylmethylamine - Benzylamine - Halobenzene - Aralkylamine - Fluorobenzene - Dihydropyridine - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Hydropyridine - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid ester - Acetal - Oxacycle - Carboxylic acid derivative - Azacycle - Secondary aliphatic amine - Secondary amine - Enamine - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organofluoride - Organohalogen 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: 524.600 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 524.232 Da
• Monoisotopic Mass: 524.232 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 926.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 119413-55-7. InChIKey ZGRIPYHIFXGCHR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.