Castanospermine, 6-O-(4-bromobenzoyl)-
TL;DR: Castanospermine, 6-O-(4-bromobenzoyl)- (CAS 121104-83-4) is a chemical compound with molecular formula C15H18BrNO5 and molecular weight 371.04 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] 4-bromobenzoate
Also Known As: MDL 44370, Castanospermine, 6-O- deriv, Castanospermine, 6-O-(4-bromobenzoyl)-, MDL 44,370, 6-O-(4-bromobenzoyl)castanospermine
| Molecular Formula | C15H18BrNO5 |
|---|---|
| Molecular Weight | 371.04 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 90.2 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 371.03683 |
| Heavy Atoms | 22 |
| Complexity | 415.0 |
Chemical Identifiers
| CAS Number | 121104-83-4 |
|---|---|
| SMILES | C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)OC(=O)C3=CC=C(C=C3)Br |
| InChIKey | YKVGGPPTQKVTHT-ODXJTPSBSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Castanospermine, 6-O-(4-bromobenzoyl)- (CAS 121104-83-4), with molecular formula C15H18BrNO5 and molecular weight 371.04 g/mol. IUPAC: [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-bromobenzoate.
Chemical Property Profile of Castanospermine, 6-O-(4-bromobenzoyl)-
Property Insights of Castanospermine, 6-O-(4-bromobenzoyl)-
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Castanospermine, 6-O-(4-bromobenzoyl)-. The TPSA of 90.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Castanospermine, 6-O-(4-bromobenzoyl)-. Following Lipinski's Rule of Five, Castanospermine, 6-O-(4-bromobenzoyl)- 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 Castanospermine, 6-O-(4-bromobenzoyl)-?
The CAS number of Castanospermine, 6-O-(4-bromobenzoyl)- is 121104-83-4.
What is the molecular formula of Castanospermine, 6-O-(4-bromobenzoyl)-?
The molecular formula of Castanospermine, 6-O-(4-bromobenzoyl)- is C15H18BrNO5.
What is the molecular weight of Castanospermine, 6-O-(4-bromobenzoyl)-?
The molecular weight of Castanospermine, 6-O-(4-bromobenzoyl)- is 371.04 g/mol.
Where can I buy Castanospermine, 6-O-(4-bromobenzoyl)-?
You can request a quote for Castanospermine, 6-O-(4-bromobenzoyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Castanospermine, 6-O-(4-bromobenzoyl)-?
Yes, KEHONG BIO provides custom synthesis services for Castanospermine, 6-O-(4-bromobenzoyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.