Thalifabine
TL;DR: Thalifabine (CAS 88313-34-2) is a chemical compound with molecular formula C40H44N2O8 and molecular weight 680.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5S)-5-[[4-[[(6aS)-1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
Also Known As: Thalifabine, (+)-Thalifabine, ( )-Thalifabine, J2.465.664K, (6aS)-1,2,3,9,10-Pentamethoxy-6-methyl-8-(4-{[(5S)-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl}phenoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
| Molecular Formula | C40H44N2O8 |
|---|---|
| Molecular Weight | 680.31 g/mol |
| LogP | 6.5 |
| Topological Polar Surface Area | 80.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 9 |
| Exact Mass | 680.30975 |
| Heavy Atoms | 50 |
| Complexity | 1120.0 |
Chemical Identifiers
| CAS Number | 88313-34-2 |
|---|---|
| SMILES | CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC8=C(C=C7CCN6C)OCO8 |
| InChIKey | SMXTYFAIBBXFQO-KYJUHHDHSA-N |
Product Overview
Thalifabine (CAS 88313-34-2), with molecular formula C40H44N2O8 and molecular weight 680.31 g/mol. IUPAC: (5S)-5-[[4-[[(6aS)-1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
Chemical Property Profile of Thalifabine
Property Insights of Thalifabine
The XLogP value of 6.5 indicates that Thalifabine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Thalifabine. Following Lipinski's Rule of Five, Thalifabine has 0 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thalifabine?
The CAS number of Thalifabine is 88313-34-2.
What is the molecular formula of Thalifabine?
The molecular formula of Thalifabine is C40H44N2O8.
What is the molecular weight of Thalifabine?
The molecular weight of Thalifabine is 680.31 g/mol.
Where can I buy Thalifabine?
You can request a quote for Thalifabine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thalifabine?
Yes, KEHONG BIO provides custom synthesis services for Thalifabine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.