Efonidipine hydrochloride monoethanolate - ≥98% , CAS No.111011-76-8

CAS: 111011-76-8 Cat. No.: E336166 Fórmula: C₃₆H₄₅ClN₃O₈P Peso molecular: 714.18 Número EC: 692-145-7

GRADE & PURITY ≥98%

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 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged,Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488188359

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188359

Sonrisas canónicas

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

Isómeros 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

Peso molecular

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
    • Clase Pyridines and derivatives
      • Subclass Hydropyridines
        • Level5 Dihydropyridines
          • Level6 Dihydropyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: >5 mg/mL in DMSO
• Sensibilidad: Moisture sensitive.
• Peso molecular: 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