3-Hydroxybenzoylecgonine
TL;DR: 3-Hydroxybenzoylecgonine (CAS 129944-99-6) is a chemical compound with molecular formula C16H19NO5 and molecular weight 305.1263 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(1R,2R,3S,5S)-3-(3-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Also Known As: 3-Hydroxybenzoylecgonine, m-Hydroxybenzoylecgonine, meta-hydroxybenzoylecgonine, 3-HYDROXYLBENZOYLECGONINE, 3'-HYDROXYBENZOYLECGONINE
Technical Specifications
| Molecular Formula | C16H19NO5 |
| Molecular Weight | 305.1263 g/mol |
| XLogP | -0.7 |
| Topological Polar Surface Area (TPSA) | 87.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 305.1263 Da |
| Heavy Atoms | 22 |
| Complexity | 454.0 |
| SMILES | CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC(=CC=C3)O)C(=O)O |
| InChIKey | XCJJCRPRQYXLRE-AHLTXXRQSA-N |
Chemical Property Profile of 3-Hydroxybenzoylecgonine
Property Insights of 3-Hydroxybenzoylecgonine
The XLogP value of -0.7 indicates that 3-Hydroxybenzoylecgonine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 87.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Hydroxybenzoylecgonine. Following Lipinski's Rule of Five, 3-Hydroxybenzoylecgonine has 2 hydrogen bond donor(s) and 6 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-Hydroxybenzoylecgonine?
The CAS number of 3-Hydroxybenzoylecgonine is 129944-99-6.
What is the molecular formula of 3-Hydroxybenzoylecgonine?
The molecular formula of 3-Hydroxybenzoylecgonine is C16H19NO5.
What is the molecular weight of 3-Hydroxybenzoylecgonine?
The molecular weight of 3-Hydroxybenzoylecgonine is 305.1263 g/mol.
Where can I buy 3-Hydroxybenzoylecgonine?
You can request a quote for 3-Hydroxybenzoylecgonine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Hydroxybenzoylecgonine?
Yes, CoreyChem provides custom synthesis services for 3-Hydroxybenzoylecgonine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.