Estrone 3-bromoacetate
TL;DR: Estrone 3-bromoacetate (CAS 81949-03-3) is a chemical compound with molecular formula C20H23BrO3 and molecular weight 392.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-bromoacetate
Also Known As: 3-Bromoacetoxyestrone, Estrone 3-bromoacetate, Estrone 3-bromoacetic acid, Estra-1,3,5(10)-trien-17-one, 3-((bromoacetyl-2-14C)oxy)-, [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-bromoacetate
| Molecular Formula | C20H23BrO3 |
|---|---|
| Molecular Weight | 392.09 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 392.0863 |
| Heavy Atoms | 24 |
| Complexity | 533.0 |
Chemical Identifiers
| CAS Number | 81949-03-3 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)[14CH2]Br |
| InChIKey | FSFWWKULPXXGBH-PEGLFZIPSA-N |
Product Overview
Estrone 3-bromoacetate (CAS 81949-03-3), with molecular formula C20H23BrO3 and molecular weight 392.09 g/mol. IUPAC: [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-bromoacetate.
Chemical Property Profile of Estrone 3-bromoacetate
Property Insights of Estrone 3-bromoacetate
The XLogP value of 4.0 indicates that Estrone 3-bromoacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.4 Ų, Estrone 3-bromoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Estrone 3-bromoacetate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Estrone 3-bromoacetate?
The CAS number of Estrone 3-bromoacetate is 81949-03-3.
What is the molecular formula of Estrone 3-bromoacetate?
The molecular formula of Estrone 3-bromoacetate is C20H23BrO3.
What is the molecular weight of Estrone 3-bromoacetate?
The molecular weight of Estrone 3-bromoacetate is 392.09 g/mol.
Where can I buy Estrone 3-bromoacetate?
You can request a quote for Estrone 3-bromoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Estrone 3-bromoacetate?
Yes, KEHONG BIO provides custom synthesis services for Estrone 3-bromoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.