3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)-
TL;DR: 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)- (CAS 79675-57-3) is a chemical compound with molecular formula C21H26N2O2S and molecular weight 370.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-4-[[(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one
Also Known As: 2-Thiomethyl-6-methyl-8-((3-buten-2-one)-4-oxymethyl)ergoline, 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)-, 4-(((8-beta)-6-Methyl-2-(methylthio)ergolin-8-yl)methoxy)-3-buten-2-one, RefChem:1067473
| Molecular Formula | C21H26N2O2S |
|---|---|
| Molecular Weight | 370.17 g/mol |
| LogP | 3.9691 |
| Topological Polar Surface Area | 45.33 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 370.1715 |
| Heavy Atoms | 26 |
| Complexity | 857.0583 |
Chemical Identifiers
| CAS Number | 79675-57-3 |
|---|---|
| SMILES | CC(=O)/C=C/OC[C@@H]1CC2[C@@H](CC3=C(NC4=CC=CC2=C34)SC)N(C1)C |
Product Overview
3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)- (CAS 79675-57-3), with molecular formula C21H26N2O2S and molecular weight 370.17 g/mol. IUPAC: (E)-4-[[(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one.
Chemical Property Profile of 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)-
Property Insights of 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)-
The XLogP value of 3.9691 indicates that 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.33 Ų, 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)- has 1 hydrogen bond donor(s) and 4 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 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)-?
The CAS number of 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)- is 79675-57-3.
What is the molecular formula of 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)-?
The molecular formula of 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)- is C21H26N2O2S.
What is the molecular weight of 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)-?
The molecular weight of 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)- is 370.17 g/mol.
Where can I buy 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)-?
You can request a quote for 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)-?
Yes, KEHONG BIO provides custom synthesis services for 3-Buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.