1-Demethylmetergoline
TL;DR: 1-Demethylmetergoline (CAS 35121-59-6) is a chemical compound with molecular formula C24H27N3O2 and molecular weight 389.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate
Also Known As: 1-Demethylmetergoline, 1-Demethylmethergoline, Benzyl hydrogen [(6-methylergolin-8-yl)methyl]carbonimidate, Benzyl hydrogen {[(10xi)-6-methylergolin-8beta-yl]methyl}carbonimidate, Carbamic acid, (((8beta)-6-methylergolin-8-yl)methyl)-, phenylmethyl ester
| Molecular Formula | C24H27N3O2 |
|---|---|
| Molecular Weight | 389.21 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 57.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 389.21033 |
| Heavy Atoms | 29 |
| Complexity | 578.0 |
Chemical Identifiers
| CAS Number | 35121-59-6 |
|---|---|
| SMILES | CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CNC(=O)OCC5=CC=CC=C5 |
| InChIKey | REJFPXMKRRYBSC-PQBSNVOHSA-N |
Product Overview
1-Demethylmetergoline (CAS 35121-59-6), with molecular formula C24H27N3O2 and molecular weight 389.21 g/mol. IUPAC: benzyl N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate.
Chemical Property Profile of 1-Demethylmetergoline
Property Insights of 1-Demethylmetergoline
The XLogP value of 3.8 indicates that 1-Demethylmetergoline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 57.4 Ų, 1-Demethylmetergoline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Demethylmetergoline has 2 hydrogen bond donor(s) and 3 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 1-Demethylmetergoline?
The CAS number of 1-Demethylmetergoline is 35121-59-6.
What is the molecular formula of 1-Demethylmetergoline?
The molecular formula of 1-Demethylmetergoline is C24H27N3O2.
What is the molecular weight of 1-Demethylmetergoline?
The molecular weight of 1-Demethylmetergoline is 389.21 g/mol.
Where can I buy 1-Demethylmetergoline?
You can request a quote for 1-Demethylmetergoline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Demethylmetergoline?
Yes, KEHONG BIO provides custom synthesis services for 1-Demethylmetergoline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.