(5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid
TL;DR: (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid (CAS 478-95-5) is a chemical compound with molecular formula C16H16N2O2 and molecular weight 268.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
Also Known As: Isolysergic acid, LYSERGIC ACID, D-Lysergic acid, O-Paspalic acid, (+)-Lysergic acid
| Molecular Formula | C16H16N2O2 |
|---|---|
| Molecular Weight | 268.12 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 56.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 268.1212 |
| Heavy Atoms | 20 |
| Complexity | 461.0 |
Chemical Identifiers
| CAS Number | 478-95-5 |
|---|---|
| SMILES | CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)O |
| InChIKey | ZAGRKAFMISFKIO-UHFFFAOYSA-N |
Product Overview
(5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid (CAS 478-95-5), with molecular formula C16H16N2O2 and molecular weight 268.12 g/mol. IUPAC: 7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid.
Chemical Property Profile of (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid
Property Insights of (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid. With a topological polar surface area (TPSA) of 56.3 Ų, (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid 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 (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid?
The CAS number of (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid is 478-95-5.
What is the molecular formula of (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid?
The molecular formula of (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid is C16H16N2O2.
What is the molecular weight of (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid?
The molecular weight of (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid is 268.12 g/mol.
Where can I buy (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid?
You can request a quote for (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for (5Xi)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.