Propylbenzoylecgonine
TL;DR: Propylbenzoylecgonine (CAS 64091-46-9) is a chemical compound with molecular formula C19H25NO4 and molecular weight 331.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Also Known As: Propylbenzoylecgonine, Cocapropylene, Propylcocaine, Cocainepropylester, Cocaine propyl ester
| Molecular Formula | C19H25NO4 |
|---|---|
| Molecular Weight | 331.18 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 331.17834 |
| Heavy Atoms | 24 |
| Complexity | 460.0 |
Chemical Identifiers
| CAS Number | 64091-46-9 |
|---|---|
| SMILES | CCCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3 |
| InChIKey | VNLZTPINKMHMPX-VVLHAWIVSA-N |
Product Overview
Propylbenzoylecgonine (CAS 64091-46-9), with molecular formula C19H25NO4 and molecular weight 331.18 g/mol. IUPAC: propyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
Chemical Property Profile of Propylbenzoylecgonine
Property Insights of Propylbenzoylecgonine
The XLogP value of 3.2 indicates that Propylbenzoylecgonine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.8 Ų, Propylbenzoylecgonine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propylbenzoylecgonine 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 Propylbenzoylecgonine?
The CAS number of Propylbenzoylecgonine is 64091-46-9.
What is the molecular formula of Propylbenzoylecgonine?
The molecular formula of Propylbenzoylecgonine is C19H25NO4.
What is the molecular weight of Propylbenzoylecgonine?
The molecular weight of Propylbenzoylecgonine is 331.18 g/mol.
Where can I buy Propylbenzoylecgonine?
You can request a quote for Propylbenzoylecgonine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propylbenzoylecgonine?
Yes, KEHONG BIO provides custom synthesis services for Propylbenzoylecgonine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.