Efonidipine hydrochloride monoethanolate - 10mM in DMSO , CAS No.111011-76-8

CAS: 111011-76-8 Cat. No.: E420612 Molecular Weight: 714.18 EC Number: 692-145-7

GRADE & PURITY 10mM in DMSO

Synonyms

Efonidipine hydrochloride ethanol | NZ 105 ethanolate | EFONIDIPINE HCL MONOETHANOLATE | NZ-105 hydrochloride monoethanolate | CAS-3113-71-1 | AKOS024457778 | SMR003475016 | Landel (TN) | 1,4-trans-cyclohexane diamine | Q27269529 | Efonidipine hydrochlori

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Racemic efonidipine has both L-type and T-type calcium channel protein inhibitor activity. The R(?)-isomer appears to be very selective for T-type calcium channel. The S(+)-isomer inhibits the expressed Ca(V)1.2, Ca(V)1.3 and Ca(V)3.1 channel currents almost equally.

Specifications

Synonyms

Efonidipine hydrochloride ethanol | NZ 105 ethanolate | EFONIDIPINE HCL MONOETHANOLATE | NZ-105 hydrochloride monoethanolate | CAS-3113-71-1 | AKOS024457778 | SMR003475016 | Landel (TN) | 1, 4-trans-cyclohexane diamine | Q27269529 | Efonidipine hydrochlori

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl
• IUPAC Name: 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol;hydrochloride
• InChIKey: IKBJGZQVVVXCEQ-UHFFFAOYSA-N
• INCHI: 1S/C34H38N3O7P.C2H6O.ClH/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45;1-2-3;/h5-17,20,31,35H,18-19,21-23H2,1-4H3;3H,2H2,1H3;1H
• Isomeric SMILES: CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl
• Molecular Weight: 714.18
• Reaxy-Rn: 5902629
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5902629&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: Monocarboxylic acids and derivatives Primary alcohols Organic zwitterions Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Dihydropyridinecarboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Organic zwitterion - Primary alcohol - Organooxygen compound - Alcohol - 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: 714.200 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 713.263 Da
• Monoisotopic Mass: 713.263 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1170.000
• 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: 3

XLogP3