Elacestrant (RAD1901) Dihydrochloride - ≥99% , CAS No.1349723-93-8

CAS: 1349723-93-8 Cat. No.: E414433 Molecular Weight: 531.56 EC Number: 117-593-8 PubChem CID: 67479909

GRADE & PURITY ≥99%

Synonyms

Elacestrant (dihydrochloride) | EX-A5070A | Elacestrant 2HCl | (6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol hydrochloride (1:2) | (6r)-6-(2-(N-(4-(2-(ethylamino)ethyl)benzyl)-N-ethylamino

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Elacestrant (RAD1901) Dihydrochloride Elacestrant (RAD1901) Dihydrochloride is an orally available selective estrogen receptor degrader (SERD) with IC50 of 48 nM and 870 nM for ERα and ERβ, respectively.

Specifications

Synonyms

Elacestrant (dihydrochloride) | EX-A5070A | Elacestrant 2HCl | (6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5, 6, 7, 8-tetrahydronaphthalen-2-ol hydrochloride (1:2) | (6r)-6-(2-(N-(4-(2-(ethylamino)ethyl)benzyl)-N-ethylamino

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Elacestrant (RAD1901) Dihydrochloride is an orally available selective estrogen receptor degrader (SERD) with IC50 of 48 nM and 870 nM for ERα and ERβ, respectively.

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCNCCC1=CC=C(C=C1)CN(CC)C2=C(C=CC(=C2)OC)C3CCC4=C(C3)C=CC(=C4)O.Cl.Cl
• IUPAC Name: (6R)-6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;dihydrochloride
• InChIKey: XGFHYCAZOCBCRQ-FBHGDYMESA-N
• INCHI: 1S/C30H38N2O2.2ClH/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26;;/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3;2*1H/t26-;;/m1../s1
• Isomeric SMILES: CCNCCC1=CC=C(C=C1)CN(CC)C2=C(C=CC(=C2)OC)[C@@H]3CCC4=C(C3)C=CC(=C4)O.Cl.Cl
• PubChem CID: 67479909
• Molecular Weight: 531.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Stilbenes Phenylbenzamines Tetralins Aminophenyl ethers Phenoxy compounds Methoxybenzenes Dialkylarylamines Benzylamines Anisoles Aniline and substituted anilines Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Dialkylamines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylnaphthalene - Phenylbenzamine - Stilbene - Tetralin - Aminophenyl ether - Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenylmethylamine - Phenol ether - Benzylamine - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - Tertiary amine - Secondary amine - Ether - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl 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

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (188.12 mM); Water: 25 mg/mL (47.03 mM); Ethanol: 6 mg/mL (11.28 mM)
• Sensitivity: Light sensitive；Moisture sensitive
• Molecular Weight: 531.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 530.247 Da
• Monoisotopic Mass: 530.247 Da
• Topological Polar Surface Area: 44.700 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 578.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 3

XLogP3