N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid
TL;DR: N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid (CAS 20313-98-8) is a chemical compound with molecular formula C20H25N3O2 and molecular weight 339.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aR,9R)-N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Also Known As: methylergonovine, Methylergometrine, KST-1A2604, 9,10-Didehydro-N-[1-(hydroxymethyl)-propyl]-D-lysergamide, (8
| Molecular Formula | C20H25N3O2 |
|---|---|
| Molecular Weight | 339.19 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 68.4 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 339.19467 |
| Heavy Atoms | 25 |
| Complexity | 549.0 |
Chemical Identifiers
| CAS Number | 20313-98-8 |
|---|---|
| SMILES | CCC(CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C |
| InChIKey | UNBRKDKAWYKMIV-VZGYSGOJSA-N |
Product Overview
N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid (CAS 20313-98-8), with molecular formula C20H25N3O2 and molecular weight 339.19 g/mol. IUPAC: (6aR,9R)-N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
Chemical Property Profile of N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid
Property Insights of N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid. The TPSA of 68.4 Ų falls within the moderate polarity range, balancing permeability and solubility for N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid. Following Lipinski's Rule of Five, N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid has 3 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 N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid?
The CAS number of N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid is 20313-98-8.
What is the molecular formula of N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid?
The molecular formula of N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid is C20H25N3O2.
What is the molecular weight of N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid?
The molecular weight of N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid is 339.19 g/mol.
Where can I buy N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid?
You can request a quote for N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid?
Yes, KEHONG BIO provides custom synthesis services for N-(1-Hydroxybutan-2-yl)-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.