N-Desmethyl lergotrile
TL;DR: N-Desmethyl lergotrile (CAS 6357-80-8) is a chemical compound with molecular formula C16H16ClN3 and molecular weight 285.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(6aR,9S)-5-chloro-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile
Also Known As: N-Desmethyl lergotrile, Desmethyl lergotrile, KST-1A6981, (2-Chloroergolin-8-yl)acetonitrile, PDSP1_001603
| Molecular Formula | C16H16ClN3 |
|---|---|
| Molecular Weight | 285.10 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 51.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 285.10327 |
| Heavy Atoms | 20 |
| Complexity | 431.0 |
Chemical Identifiers
| CAS Number | 6357-80-8 |
|---|---|
| SMILES | C1[C@H](CN[C@H]2C1C3=C4C(=C(NC4=CC=C3)Cl)C2)CC#N |
| InChIKey | QSRIXAFISHOVGA-FVNFBUEFSA-N |
Product Overview
N-Desmethyl lergotrile (CAS 6357-80-8), with molecular formula C16H16ClN3 and molecular weight 285.10 g/mol. IUPAC: 2-[(6aR,9S)-5-chloro-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile.
Chemical Property Profile of N-Desmethyl lergotrile
Property Insights of N-Desmethyl lergotrile
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-Desmethyl lergotrile. With a topological polar surface area (TPSA) of 51.6 Ų, N-Desmethyl lergotrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, N-Desmethyl lergotrile has 2 hydrogen bond donor(s) and 2 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 N-Desmethyl lergotrile?
The CAS number of N-Desmethyl lergotrile is 6357-80-8.
What is the molecular formula of N-Desmethyl lergotrile?
The molecular formula of N-Desmethyl lergotrile is C16H16ClN3.
What is the molecular weight of N-Desmethyl lergotrile?
The molecular weight of N-Desmethyl lergotrile is 285.10 g/mol.
Where can I buy N-Desmethyl lergotrile?
You can request a quote for N-Desmethyl lergotrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-Desmethyl lergotrile?
Yes, KEHONG BIO provides custom synthesis services for N-Desmethyl lergotrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.