RefChem:1054606
TL;DR: RefChem:1054606 (CAS 26987-97-3) is a chemical compound with molecular formula C39H54Cl2N2O5S and molecular weight 732.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-benzylsulfanyl-3-[(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]propan-2-ol;dihydrochloride
Also Known As: 2'-(3-(Benzylthio)-2-hydroxypropyl)emetine 2HCl, Emetine, 2'-(3-(benzylthio)-2-hydroxypropyl)-, dihydrochloride, 1-(benzylsulfanyl)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol 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-benzylthio-2-hydroxypropyl)-1-isoquinolyl)methyl)-, dihydrochloride, 2-Propanol, 1-((phenylmethyl)thio)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)-, 2HCl
| Molecular Formula | C39H54Cl2N2O5S |
|---|---|
| Molecular Weight | 732.31 g/mol |
| LogP | 7.79 |
| Topological Polar Surface Area | 88.9 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 13 |
| Exact Mass | 732.31305 |
| Heavy Atoms | 49 |
| Complexity | 939.0 |
Chemical Identifiers
| CAS Number | 26987-97-3 |
|---|---|
| SMILES | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(CSCC6=CC=CC=C6)O)OC)OC)OC)OC.Cl.Cl |
| InChIKey | BJTSKFIJAVNFRC-QPTGYPFRSA-N |
Product Overview
RefChem:1054606 (CAS 26987-97-3), with molecular formula C39H54Cl2N2O5S and molecular weight 732.31 g/mol. IUPAC: 1-benzylsulfanyl-3-[(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]propan-2-ol;dihydrochloride.
Chemical Property Profile of RefChem:1054606
Property Insights of RefChem:1054606
The XLogP value of 7.79 indicates that RefChem:1054606 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 RefChem:1054606. Following Lipinski's Rule of Five, RefChem:1054606 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 RefChem:1054606?
The CAS number of RefChem:1054606 is 26987-97-3.
What is the molecular formula of RefChem:1054606?
The molecular formula of RefChem:1054606 is C39H54Cl2N2O5S.
What is the molecular weight of RefChem:1054606?
The molecular weight of RefChem:1054606 is 732.31 g/mol.
Where can I buy RefChem:1054606?
You can request a quote for RefChem:1054606 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1054606?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1054606 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.