Lergotrile mesylate
TL;DR: Lergotrile mesylate (CAS 51473-23-5) is a chemical compound with molecular formula C18H22ClN3O3S and molecular weight 395.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)acetonitrile;methanesulfonic acid
Also Known As: Lergotrile mesylate, Lergotrile mesylate [USAN], LY 83636, 2-Chloro-6-methylergoline-8beta-acetonitrile monomethanesulfonate, 2-Chloro-6-methylergoline-8beta-acetonitrile monomethanesulphonate
| Molecular Formula | C18H22ClN3O3S |
|---|---|
| Molecular Weight | 395.11 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 106.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 395.10703 |
| Heavy Atoms | 26 |
| Complexity | 551.0 |
Chemical Identifiers
| CAS Number | 51473-23-5 |
|---|---|
| SMILES | CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Cl)CC#N.CS(=O)(=O)O |
| InChIKey | WXHDJVDIJQDJMK-UHFFFAOYSA-N |
Product Overview
Lergotrile mesylate (CAS 51473-23-5), with molecular formula C18H22ClN3O3S and molecular weight 395.11 g/mol. IUPAC: 2-(5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)acetonitrile;methanesulfonic acid.
Chemical Property Profile of Lergotrile mesylate
Property Insights of Lergotrile mesylate
The XLogP value of 3.2 indicates that Lergotrile mesylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 106.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Lergotrile mesylate. Following Lipinski's Rule of Five, Lergotrile mesylate 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 Lergotrile mesylate?
The CAS number of Lergotrile mesylate is 51473-23-5.
What is the molecular formula of Lergotrile mesylate?
The molecular formula of Lergotrile mesylate is C18H22ClN3O3S.
What is the molecular weight of Lergotrile mesylate?
The molecular weight of Lergotrile mesylate is 395.11 g/mol.
Where can I buy Lergotrile mesylate?
You can request a quote for Lergotrile mesylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Lergotrile mesylate?
Yes, KEHONG BIO provides custom synthesis services for Lergotrile mesylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.