Sim 6080
TL;DR: Sim 6080 (CAS 118790-68-4) is a chemical compound with molecular formula C29H36F2N2O3 and molecular weight 498.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
Also Known As: Sim 6080, N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine, 1,2-Ethanediamine, N-(3,3-bis(4-fluorophenyl)propyl)-N,N'-dimethyl-N'-((3,4,5-trimethoxyphenyl)methyl)-, N,N'-Dimethyl-N-[3,4-di(4-fluorophenyl)propyl]-N'-(3,4,5-trimethoxybenzyl)ethylenediamine, [3,3-bis(4-fluorophenyl)propyl](methyl)(2-{methyl[(3,4,5-trimethoxyphenyl)methyl]amino}ethyl)amine
| Molecular Formula | C29H36F2N2O3 |
|---|---|
| Molecular Weight | 498.27 g/mol |
| LogP | 5.7 |
| Topological Polar Surface Area | 34.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 13 |
| Exact Mass | 498.2694 |
| Heavy Atoms | 36 |
| Complexity | 563.0 |
Chemical Identifiers
| CAS Number | 118790-68-4 |
|---|---|
| SMILES | CN(CCC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F)CCN(C)CC3=CC(=C(C(=C3)OC)OC)OC |
| InChIKey | NOMSFNRBXCWAIE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Sim 6080 (CAS 118790-68-4), with molecular formula C29H36F2N2O3 and molecular weight 498.27 g/mol. IUPAC: N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine.
Chemical Property Profile of Sim 6080
Property Insights of Sim 6080
The XLogP value of 5.7 indicates that Sim 6080 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 34.2 Ų, Sim 6080 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Sim 6080 has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Sim 6080?
The CAS number of Sim 6080 is 118790-68-4.
What is the molecular formula of Sim 6080?
The molecular formula of Sim 6080 is C29H36F2N2O3.
What is the molecular weight of Sim 6080?
The molecular weight of Sim 6080 is 498.27 g/mol.
Where can I buy Sim 6080?
You can request a quote for Sim 6080 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sim 6080?
Yes, KEHONG BIO provides custom synthesis services for Sim 6080 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.