Pseudoallococaine
TL;DR: Pseudoallococaine (CAS 518-97-8) is a chemical compound with molecular formula C17H21NO4 and molecular weight 303.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2S,3R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Also Known As: Pseudoallococaine, Allopseudococain, Allo-psi-cocaine, (R)-Allopseudococaine, (-)-Allopseudococaine
| Molecular Formula | C17H21NO4 |
|---|---|
| Molecular Weight | 303.15 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 303.14706 |
| Heavy Atoms | 22 |
| Complexity | 432.0 |
Chemical Identifiers
| CAS Number | 518-97-8 |
|---|---|
| SMILES | CN1[C@H]2CC[C@@H]1[C@@H]([C@@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC |
| InChIKey | ZPUCINDJVBIVPJ-YJNKXOJESA-N |
Product Overview
Pseudoallococaine (CAS 518-97-8), with molecular formula C17H21NO4 and molecular weight 303.15 g/mol. IUPAC: methyl (1R,2S,3R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
Chemical Property Profile of Pseudoallococaine
Property Insights of Pseudoallococaine
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pseudoallococaine. With a topological polar surface area (TPSA) of 55.8 Ų, Pseudoallococaine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pseudoallococaine 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 Pseudoallococaine?
The CAS number of Pseudoallococaine is 518-97-8.
What is the molecular formula of Pseudoallococaine?
The molecular formula of Pseudoallococaine is C17H21NO4.
What is the molecular weight of Pseudoallococaine?
The molecular weight of Pseudoallococaine is 303.15 g/mol.
Where can I buy Pseudoallococaine?
You can request a quote for Pseudoallococaine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pseudoallococaine?
Yes, KEHONG BIO provides custom synthesis services for Pseudoallococaine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.