3-Acetyl-6-deoxy-6-fluoronaltrexone
TL;DR: 3-Acetyl-6-deoxy-6-fluoronaltrexone (CAS 94696-53-4) is a chemical compound with molecular formula C22H26FNO4 and molecular weight 387.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-fluoro-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
Also Known As: 3-Acetylcyclofoxy, 3-Acetyl-6-deoxy-6-fluoronaltrexone, [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-fluoro-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate, 17-(Cyclopropylmethyl)-6beta-fluoro-14-hydroxy-5alpha-4,5-epoxymorphinan-3-yl acetate, Morphinan-3,14-diol, 17-(cyclopropylmethyl)-4,5-epoxy-6-(fluoro-18F)-, 3-acetate, (5alpha,6beta)-
| Molecular Formula | C22H26FNO4 |
|---|---|
| Molecular Weight | 387.18 g/mol |
| LogP | 2.5141 |
| Topological Polar Surface Area | 59.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 387.1846 |
| Heavy Atoms | 28 |
| Complexity | 870.3379 |
Chemical Identifiers
| CAS Number | 94696-53-4 |
|---|---|
| SMILES | CC(=O)OC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)[C@@H](CC5)F)O)C=C1 |
Product Overview
3-Acetyl-6-deoxy-6-fluoronaltrexone (CAS 94696-53-4), with molecular formula C22H26FNO4 and molecular weight 387.18 g/mol. IUPAC: [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-fluoro-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.
Chemical Property Profile of 3-Acetyl-6-deoxy-6-fluoronaltrexone
Property Insights of 3-Acetyl-6-deoxy-6-fluoronaltrexone
The XLogP value of 2.5141 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Acetyl-6-deoxy-6-fluoronaltrexone. With a topological polar surface area (TPSA) of 59.0 Ų, 3-Acetyl-6-deoxy-6-fluoronaltrexone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Acetyl-6-deoxy-6-fluoronaltrexone has 1 hydrogen bond donor(s) and 5 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 3-Acetyl-6-deoxy-6-fluoronaltrexone?
The CAS number of 3-Acetyl-6-deoxy-6-fluoronaltrexone is 94696-53-4.
What is the molecular formula of 3-Acetyl-6-deoxy-6-fluoronaltrexone?
The molecular formula of 3-Acetyl-6-deoxy-6-fluoronaltrexone is C22H26FNO4.
What is the molecular weight of 3-Acetyl-6-deoxy-6-fluoronaltrexone?
The molecular weight of 3-Acetyl-6-deoxy-6-fluoronaltrexone is 387.18 g/mol.
Where can I buy 3-Acetyl-6-deoxy-6-fluoronaltrexone?
You can request a quote for 3-Acetyl-6-deoxy-6-fluoronaltrexone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Acetyl-6-deoxy-6-fluoronaltrexone?
Yes, KEHONG BIO provides custom synthesis services for 3-Acetyl-6-deoxy-6-fluoronaltrexone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.