7-O-(4-Methylbenzoyl)castanospermine
TL;DR: 7-O-(4-Methylbenzoyl)castanospermine (CAS 121104-88-9) is a chemical compound with molecular formula C16H21NO5 and molecular weight 307.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate
Also Known As: MDL 29270, 7-O-(4-Methylbenzoyl)castanospermine, 7-O-deriv, Castanospermine, MDL 29,270, Castanospermine, 7-O-(4-methylbenzoyl)-
| Molecular Formula | C16H21NO5 |
|---|---|
| Molecular Weight | 307.14 g/mol |
| LogP | -0.30898 |
| Topological Polar Surface Area | 90.23 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 307.14197 |
| Heavy Atoms | 22 |
| Complexity | 545.9721 |
Chemical Identifiers
| CAS Number | 121104-88-9 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)O[C@@H]2[C@H](CN3CC[C@@H]([C@@H]3[C@H]2O)O)O |
Product Overview
7-O-(4-Methylbenzoyl)castanospermine (CAS 121104-88-9), with molecular formula C16H21NO5 and molecular weight 307.14 g/mol. IUPAC: [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate.
Chemical Property Profile of 7-O-(4-Methylbenzoyl)castanospermine
Property Insights of 7-O-(4-Methylbenzoyl)castanospermine
The XLogP value of -0.30898 indicates that 7-O-(4-Methylbenzoyl)castanospermine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 90.23 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-O-(4-Methylbenzoyl)castanospermine. Following Lipinski's Rule of Five, 7-O-(4-Methylbenzoyl)castanospermine 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 7-O-(4-Methylbenzoyl)castanospermine?
The CAS number of 7-O-(4-Methylbenzoyl)castanospermine is 121104-88-9.
What is the molecular formula of 7-O-(4-Methylbenzoyl)castanospermine?
The molecular formula of 7-O-(4-Methylbenzoyl)castanospermine is C16H21NO5.
What is the molecular weight of 7-O-(4-Methylbenzoyl)castanospermine?
The molecular weight of 7-O-(4-Methylbenzoyl)castanospermine is 307.14 g/mol.
Where can I buy 7-O-(4-Methylbenzoyl)castanospermine?
You can request a quote for 7-O-(4-Methylbenzoyl)castanospermine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-O-(4-Methylbenzoyl)castanospermine?
Yes, KEHONG BIO provides custom synthesis services for 7-O-(4-Methylbenzoyl)castanospermine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.