2-bromo 17β-Estradiol - Moligand™, ≥98% , CAS No.15833-07-5

CAS: 15833-07-5 Cat. No.: B1240612 Molecular Weight: 351.28 EC Number: 853-151-7 PubChem CID: 266713

GRADE & PURITY Moligand™, ≥98%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

2-bromo 17β-Estradiol is a synthetic steroid and an inhibitor of estrogen 2-hydroxylase. It inhibits estrogen 2-hydroxylase in rat liver microsomes when used at concentrations of 50 and 100 µM. 2-bromo 17β-Estradiol (5 mg/kg) prevents estrogen-induced inhibition of apomorphine-induced climbing behavior in mice.

Specifications

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)Br)O
• IUPAC Name: 2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• InChIKey: SORISAYAZBCIQH-UHFFFAOYSA-N
• INCHI: 1S/C18H23BrO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3
• Isomeric SMILES: CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)Br)O
• PubChem CID: 266713
• Molecular Weight: 351.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Estrane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: Halogenated steroids 3-hydroxysteroids 17-hydroxysteroids Phenanthrenes and derivatives Tetralins O-bromophenols 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Secondary alcohols Cyclic alcohols and derivatives Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 17-hydroxysteroid - Hydroxysteroid - Halo-steroid - 2-halo-steroid - 3-hydroxysteroid - Phenanthrene - Tetralin - 2-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Aryl halide - Aryl bromide - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alcohol - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
• 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

• Sensitivity: Light Sensitive
• Molecular Weight: 351.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 350.088 Da
• Monoisotopic Mass: 350.088 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 414.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1