Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride
TL;DR: Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride (CAS 28716-60-1) is a chemical compound with molecular formula C36H56Cl2N2O5S and molecular weight 698.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-tert-butylsulfanylpropan-2-ol;dihydrochloride
Also Known As: Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride, 2H-Benzo(a)quinolizine, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-(3-tert-butylthio-2-hydroxypropyl)-1-isoquinolyl)methyl)-, dihydrochloride, 2-Propanol, 1-((1,1-dimethylethyl)thio)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)-, 2HCl, Emetine, 2'-[3-(tert-butylthio)-2-hydroxypropyl]-, dihydrochloride, 1-(tert-Butylsulfanyl)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol--hydrogen chloride (1/2)
| Molecular Formula | C36H56Cl2N2O5S |
|---|---|
| Molecular Weight | 698.33 g/mol |
| LogP | 7.392 |
| Topological Polar Surface Area | 88.9 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 12 |
| Exact Mass | 698.3287 |
| Heavy Atoms | 46 |
| Complexity | 889.0 |
Chemical Identifiers
| CAS Number | 28716-60-1 |
|---|---|
| SMILES | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(CSC(C)(C)C)O)OC)OC)OC)OC.Cl.Cl |
| InChIKey | WMNJQLKWAUAMPN-SMTLVCFJSA-N |
Product Overview
Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride (CAS 28716-60-1), with molecular formula C36H56Cl2N2O5S and molecular weight 698.33 g/mol. IUPAC: 1-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-tert-butylsulfanylpropan-2-ol;dihydrochloride.
Chemical Property Profile of Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride
Property Insights of Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride
The XLogP value of 7.392 indicates that Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride. Following Lipinski's Rule of Five, Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride has 3 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride?
The CAS number of Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride is 28716-60-1.
What is the molecular formula of Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride?
The molecular formula of Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride is C36H56Cl2N2O5S.
What is the molecular weight of Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride?
The molecular weight of Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride is 698.33 g/mol.
Where can I buy Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride?
You can request a quote for Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.