Thalirabine
TL;DR: Thalirabine (CAS 67624-63-9) is a chemical compound with molecular formula C40H47N2O8+ and molecular weight 683.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S)-6,7-dimethoxy-1-[[4-methoxy-3-[4-[[(5S)-9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenoxy]phenyl]methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-ol
Also Known As: Thalirabine, (1S)-5-Hydroxy-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(5S)-9-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl}phenoxy)phenyl]methyl}-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium, (1S)-6,7-dimethoxy-1-[[4-methoxy-3-[4-[[(5S)-9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenoxy]phenyl]methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-ol, 5-Hydroxy-6,7-dimethoxy-1-[(4-methoxy-3-{4-[(9-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]phenoxy}phenyl)methyl]-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium
| Molecular Formula | C40H47N2O8+ |
|---|---|
| Molecular Weight | 683.33 g/mol |
| LogP | 6.5 |
| Topological Polar Surface Area | 88.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Exact Mass | 683.33325 |
| Heavy Atoms | 50 |
| Complexity | 1090.0 |
Chemical Identifiers
| CAS Number | 67624-63-9 |
|---|---|
| SMILES | CN1CCC2=C(C3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CC[N+]6(C)C)O)OC)OC)OC)OCO3)OC |
| InChIKey | QQJYBIOINVHLKO-ACHIHNKUSA-O |
Product Overview
Thalirabine (CAS 67624-63-9), with molecular formula C40H47N2O8+ and molecular weight 683.33 g/mol. IUPAC: (1S)-6,7-dimethoxy-1-[[4-methoxy-3-[4-[[(5S)-9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenoxy]phenyl]methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-ol.
Chemical Property Profile of Thalirabine
Property Insights of Thalirabine
The XLogP value of 6.5 indicates that Thalirabine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Thalirabine. Following Lipinski's Rule of Five, Thalirabine has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thalirabine?
The CAS number of Thalirabine is 67624-63-9.
What is the molecular formula of Thalirabine?
The molecular formula of Thalirabine is C40H47N2O8+.
What is the molecular weight of Thalirabine?
The molecular weight of Thalirabine is 683.33 g/mol.
Where can I buy Thalirabine?
You can request a quote for Thalirabine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thalirabine?
Yes, KEHONG BIO provides custom synthesis services for Thalirabine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.