4-Nitroestrone
TL;DR: 4-Nitroestrone (CAS 6632-77-5) is a chemical compound with molecular formula C18H21NO4 and molecular weight 315.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Also Known As: 4-Nitroestrone, 3-Hydroxy-4-nitroestra-1,3,5(10)-trien-17-one, 1,3,5(10)-Estratrien-4-nitro-3-ol-17-one, 2-(N-ethyl-3-methyl-4-nitrosoanilino)ethanol, Estra-1,3,5(10)-trien-17-one, 3-hydroxy-4-nitro-
| Molecular Formula | C18H21NO4 |
|---|---|
| Molecular Weight | 315.15 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 83.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 315.14706 |
| Heavy Atoms | 23 |
| Complexity | 530.0 |
Chemical Identifiers
| CAS Number | 6632-77-5 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4[N+](=O)[O-])O |
| InChIKey | WNYWRAYXFFPPGN-QDTBLXIISA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Nitroestrone (CAS 6632-77-5), with molecular formula C18H21NO4 and molecular weight 315.15 g/mol. IUPAC: (8R,9S,13S,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
Chemical Property Profile of 4-Nitroestrone
Property Insights of 4-Nitroestrone
The XLogP value of 3.5 indicates that 4-Nitroestrone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 83.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitroestrone. Following Lipinski's Rule of Five, 4-Nitroestrone has 1 hydrogen bond donor(s) and 4 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 4-Nitroestrone?
The CAS number of 4-Nitroestrone is 6632-77-5.
What is the molecular formula of 4-Nitroestrone?
The molecular formula of 4-Nitroestrone is C18H21NO4.
What is the molecular weight of 4-Nitroestrone?
The molecular weight of 4-Nitroestrone is 315.15 g/mol.
Where can I buy 4-Nitroestrone?
You can request a quote for 4-Nitroestrone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitroestrone?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitroestrone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.