Cocaine N-Oxide
TL;DR: Cocaine N-Oxide (CAS 72182-46-8) is a chemical compound with molecular formula C17H21NO5 and molecular weight 319.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octane-2-carboxylate
Also Known As: Cocaine N-Oxide, J1.066.254K, 8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-,methyl ester, 8-oxide, (1R,2R,3S,5S)-, Methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octane-2-carboxylate, Methyl 3-(benzoyloxy)-8-methyl-8-oxo-8lambda~5~-azabicyclo[3.2.1]octane-2-carboxylate
| Molecular Formula | C17H21NO5 |
|---|---|
| Molecular Weight | 319.14 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 70.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 319.14197 |
| Heavy Atoms | 23 |
| Complexity | 476.0 |
Chemical Identifiers
| CAS Number | 72182-46-8 |
|---|---|
| SMILES | C[N+]1([C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC)[O-] |
| InChIKey | CQWXYUZZXCRUDE-ZDSHMUBLSA-N |
Product Overview
Cocaine N-Oxide (CAS 72182-46-8), with molecular formula C17H21NO5 and molecular weight 319.14 g/mol. IUPAC: methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octane-2-carboxylate.
Chemical Property Profile of Cocaine N-Oxide
Property Insights of Cocaine N-Oxide
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cocaine N-Oxide. The TPSA of 70.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Cocaine N-Oxide. Following Lipinski's Rule of Five, Cocaine N-Oxide has 0 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 Cocaine N-Oxide?
The CAS number of Cocaine N-Oxide is 72182-46-8.
What is the molecular formula of Cocaine N-Oxide?
The molecular formula of Cocaine N-Oxide is C17H21NO5.
What is the molecular weight of Cocaine N-Oxide?
The molecular weight of Cocaine N-Oxide is 319.14 g/mol.
Where can I buy Cocaine N-Oxide?
You can request a quote for Cocaine N-Oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cocaine N-Oxide?
Yes, KEHONG BIO provides custom synthesis services for Cocaine N-Oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.