甲麦角新碱
TL;DR: 甲麦角新碱 (CAS 113-42-8) 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.
甲麦角新碱
N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Also Known As: methylergonovine, Methergine, Isomethergine, Methylergobasin, Methylergonovin
| 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 | 113-42-8 |
|---|---|
| SMILES | CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C |
| InChIKey | UNBRKDKAWYKMIV-UHFFFAOYSA-N |
Product Overview
甲麦角新碱 (CAS 113-42-8), with molecular formula C20H25N3O2 and molecular weight 339.19 g/mol. IUPAC: N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
Chemical Property Profile of 甲麦角新碱
Property Insights of 甲麦角新碱
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 甲麦角新碱. The TPSA of 68.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 甲麦角新碱. Following Lipinski's Rule of Five, 甲麦角新碱 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 甲麦角新碱?
The CAS number of 甲麦角新碱 is 113-42-8.
What is the molecular formula of 甲麦角新碱?
The molecular formula of 甲麦角新碱 is C20H25N3O2.
What is the molecular weight of 甲麦角新碱?
The molecular weight of 甲麦角新碱 is 339.19 g/mol.
Where can I buy 甲麦角新碱?
You can request a quote for 甲麦角新碱 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 甲麦角新碱?
Yes, KEHONG BIO provides custom synthesis services for 甲麦角新碱 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.