Pipendoxifene hydrochloride - ≥99% , CAS No.245124-69-0

CAS: 245124-69-0 Cat. No.: P651746 Molecular Weight: 493.04 PubChem CID: 11755428

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Pipendoxifene hydrochloride is a selective estrogen receptor modulator (SERM) that can be used for the research of breast cancer

In Vitro

Pipendoxifene is a new 2-phenyl indole selective estrogen receptor modulators (SERM) that exhibits an excellent preclinical pharmacological profile and is selected for further development as a treatment for metastatic breast cancer. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Estrogen receptor

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Pipendoxifene hydrochloride is a selective estrogen receptor modulator (SERM) that can be used for the research of breast cancer.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Action Type

MODULATOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O.Cl
• IUPAC Name: 2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol;hydrochloride
• InChIKey: FIKCMRKZNTXMKE-UHFFFAOYSA-N
• INCHI: 1S/C29H32N2O3.ClH/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30;/h5-14,19,32-33H,2-4,15-18,20H2,1H3;1H
• Isomeric SMILES: CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O.Cl
• PubChem CID: 11755428
• Molecular Weight: 493.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenylindoles
• Alternative Parents: Phenylpyrroles N-alkylindoles Hydroxyindoles 3-methylindoles Phenoxy compounds Phenol ethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Piperidines Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylindole - 2-phenylpyrrole - 3-alkylindole - Hydroxyindole - N-alkylindole - 3-methylindole - Phenol ether - Phenoxy compound - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Substituted pyrrole - Piperidine - Monocyclic benzene moiety - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Hydrochloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with 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: DMSO : 100 mg/mL (202.82 mM; Need ultrasonic)
• Molecular Weight: 493.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 492.218 Da
• Monoisotopic Mass: 492.218 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 610.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

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