Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester
TL;DR: Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester (CAS 121104-76-5) is a chemical compound with molecular formula C15H19NO5 and molecular weight 293.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate
Also Known As: Castanospermine ester, Castanospermine-6-phenylcarboxy, Castanospermine-6-O-benzoate, Castanospermine 6-benzoate, MDL 43305
| Molecular Formula | C15H19NO5 |
|---|---|
| Molecular Weight | 293.13 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 90.2 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 293.1263 |
| Heavy Atoms | 21 |
| Complexity | 384.0 |
Chemical Identifiers
| CAS Number | 121104-76-5 |
|---|---|
| SMILES | C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)OC(=O)C3=CC=CC=C3 |
| InChIKey | DWBDMLGCCJIACZ-ODXJTPSBSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester (CAS 121104-76-5), with molecular formula C15H19NO5 and molecular weight 293.13 g/mol. IUPAC: [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate.
Chemical Property Profile of Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester
Property Insights of Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester. The TPSA of 90.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester. Following Lipinski's Rule of Five, Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester has 3 hydrogen bond donor(s) and 6 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 Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester?
The CAS number of Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester is 121104-76-5.
What is the molecular formula of Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester?
The molecular formula of Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester is C15H19NO5.
What is the molecular weight of Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester?
The molecular weight of Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester is 293.13 g/mol.
Where can I buy Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester?
You can request a quote for Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.