Mesulergine hydrochloride
TL;DR: Mesulergine hydrochloride (CAS 72786-12-0) is a chemical compound with molecular formula C18H27ClN4O2S and molecular weight 398.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;hydrochloride
Also Known As: Mesulergine hydrochloride, Mesulergine HCl, Mesulergine (hydrochloride), CQ 32085 monohydrochloride, CU 32-085
| Molecular Formula | C18H27ClN4O2S |
|---|---|
| Molecular Weight | 398.15 g/mol |
| LogP | 1.7085 |
| Topological Polar Surface Area | 66.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 398.15433 |
| Heavy Atoms | 26 |
| Complexity | 605.0 |
Chemical Identifiers
| CAS Number | 72786-12-0 |
|---|---|
| SMILES | CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C.Cl |
| InChIKey | HANSYUJEPWNHIM-IVMONYBCSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Mesulergine hydrochloride (CAS 72786-12-0), with molecular formula C18H27ClN4O2S and molecular weight 398.15 g/mol. IUPAC: (6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;hydrochloride.
Chemical Property Profile of Mesulergine hydrochloride
Property Insights of Mesulergine hydrochloride
The XLogP value of 1.7085 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Mesulergine hydrochloride. The TPSA of 66.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Mesulergine hydrochloride. Following Lipinski's Rule of Five, Mesulergine hydrochloride has 2 hydrogen bond donor(s) and 5 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 Mesulergine hydrochloride?
The CAS number of Mesulergine hydrochloride is 72786-12-0.
What is the molecular formula of Mesulergine hydrochloride?
The molecular formula of Mesulergine hydrochloride is C18H27ClN4O2S.
What is the molecular weight of Mesulergine hydrochloride?
The molecular weight of Mesulergine hydrochloride is 398.15 g/mol.
Where can I buy Mesulergine hydrochloride?
You can request a quote for Mesulergine hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Mesulergine hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Mesulergine hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.