3-Acetylmorphine benzoate
TL;DR: 3-Acetylmorphine benzoate (CAS 127786-28-1) is a chemical compound with molecular formula C26H26NO6- and molecular weight 448.17603 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate benzoate
Also Known As: 3-Acetylmorphine benzoate, 3-O-Acetylmorphine benzoate (salt), Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-(5alpha,6alpha)-, 3-acetate, benzoate (salt)
Technical Specifications
| Molecular Formula | C26H26NO6- |
| Molecular Weight | 448.17603 g/mol |
| XLogP | 1.4679 |
| Topological Polar Surface Area (TPSA) | 99.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 448.17603 Da |
| Heavy Atoms | 33 |
| Complexity | 690.0 |
| SMILES | CC(=O)OC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1.C1=CC=C(C=C1)C(=O)[O-] |
| InChIKey | HVQZXZISQHHIDZ-YZZSNFJZSA-M |
Chemical Property Profile of 3-Acetylmorphine benzoate
Property Insights of 3-Acetylmorphine benzoate
The XLogP value of 1.4679 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Acetylmorphine benzoate. The TPSA of 99.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Acetylmorphine benzoate. Following Lipinski's Rule of Five, 3-Acetylmorphine benzoate has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3-Acetylmorphine benzoate?
The CAS number of 3-Acetylmorphine benzoate is 127786-28-1.
What is the molecular formula of 3-Acetylmorphine benzoate?
The molecular formula of 3-Acetylmorphine benzoate is C26H26NO6-.
What is the molecular weight of 3-Acetylmorphine benzoate?
The molecular weight of 3-Acetylmorphine benzoate is 448.17603 g/mol.
Where can I buy 3-Acetylmorphine benzoate?
You can request a quote for 3-Acetylmorphine benzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Acetylmorphine benzoate?
Yes, CoreyChem provides custom synthesis services for 3-Acetylmorphine benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.