A4013/0171126
TL;DR: A4013/0171126 (CAS 956448-43-4) is a chemical compound with molecular formula C20H28N2O4 and molecular weight 360.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile
Also Known As: A4013/0171126, 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile
| Molecular Formula | C20H28N2O4 |
|---|---|
| Molecular Weight | 360.20 g/mol |
| LogP | 2.90408 |
| Topological Polar Surface Area | 74.95 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 360.2049 |
| Heavy Atoms | 26 |
| Complexity | 661.87415 |
Chemical Identifiers
| CAS Number | 956448-43-4 |
|---|---|
| SMILES | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3CCCC[C@@]3(CCN2CC#N)O |
Product Overview
A4013/0171126 (CAS 956448-43-4), with molecular formula C20H28N2O4 and molecular weight 360.20 g/mol. IUPAC: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile.
Chemical Property Profile of A4013/0171126
Property Insights of A4013/0171126
The XLogP value of 2.90408 suggests moderate lipophilicity, balancing water solubility and membrane permeability for A4013/0171126. The TPSA of 74.95 Ų falls within the moderate polarity range, balancing permeability and solubility for A4013/0171126. Following Lipinski's Rule of Five, A4013/0171126 has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of A4013/0171126?
The CAS number of A4013/0171126 is 956448-43-4.
What is the molecular formula of A4013/0171126?
The molecular formula of A4013/0171126 is C20H28N2O4.
What is the molecular weight of A4013/0171126?
The molecular weight of A4013/0171126 is 360.20 g/mol.
Where can I buy A4013/0171126?
You can request a quote for A4013/0171126 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A4013/0171126?
Yes, KEHONG BIO provides custom synthesis services for A4013/0171126 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.