3-Demethylthiocolchicine
TL;DR: 3-Demethylthiocolchicine (CAS 87424-25-7) is a chemical compound with molecular formula C21H23NO5S and molecular weight 401.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Also Known As: 3-Demethylthiocolchicine, 3-Desmethylthiocolchicine, 3-Demethyl Thiocolchicine, 3-O-Demethyl Thiocolchicine, DMTC
| Molecular Formula | C21H23NO5S |
|---|---|
| Molecular Weight | 401.13 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 401.1297 |
| Heavy Atoms | 28 |
| Complexity | 728.0 |
Chemical Identifiers
| CAS Number | 87424-25-7 |
|---|---|
| SMILES | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O |
| InChIKey | PKYOHQGXPPVIGD-HNNXBMFYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Demethylthiocolchicine (CAS 87424-25-7), with molecular formula C21H23NO5S and molecular weight 401.13 g/mol. IUPAC: N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
Chemical Property Profile of 3-Demethylthiocolchicine
Property Insights of 3-Demethylthiocolchicine
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Demethylthiocolchicine. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Demethylthiocolchicine. Following Lipinski's Rule of Five, 3-Demethylthiocolchicine 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
Frequently Asked Questions
What is the CAS number of 3-Demethylthiocolchicine?
The CAS number of 3-Demethylthiocolchicine is 87424-25-7.
What is the molecular formula of 3-Demethylthiocolchicine?
The molecular formula of 3-Demethylthiocolchicine is C21H23NO5S.
What is the molecular weight of 3-Demethylthiocolchicine?
The molecular weight of 3-Demethylthiocolchicine is 401.13 g/mol.
Where can I buy 3-Demethylthiocolchicine?
You can request a quote for 3-Demethylthiocolchicine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Demethylthiocolchicine?
Yes, KEHONG BIO provides custom synthesis services for 3-Demethylthiocolchicine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.