9-Hydroxycinchonan-6'-yl benzoate
TL;DR: 9-Hydroxycinchonan-6'-yl benzoate (CAS 77539-57-2) is a chemical compound with molecular formula C26H26N2O3 and molecular weight 414.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] benzoate
Also Known As: 6'-Benzoyloxycincholine, 9-Hydroxycinchonan-6'-yl benzoate, Cinchonan-6',9-diol, 6'-benzoate, (9S)-, CINCHONINE, 6'-HYDROXY-, 6'-BENZOATE, Cinchonan-6',9-diol, 6'-benzoate, (9S)- (9CI)
| Molecular Formula | C26H26N2O3 |
|---|---|
| Molecular Weight | 414.19 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 62.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 414.19434 |
| Heavy Atoms | 31 |
| Complexity | 649.0 |
Chemical Identifiers
| CAS Number | 77539-57-2 |
|---|---|
| SMILES | C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC(=O)C5=CC=CC=C5)O |
| InChIKey | RMIORKZWPHXLKV-UHFFFAOYSA-N |
Product Overview
9-Hydroxycinchonan-6'-yl benzoate (CAS 77539-57-2), with molecular formula C26H26N2O3 and molecular weight 414.19 g/mol. IUPAC: [4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] benzoate.
Chemical Property Profile of 9-Hydroxycinchonan-6'-yl benzoate
Property Insights of 9-Hydroxycinchonan-6'-yl benzoate
The XLogP value of 4.3 indicates that 9-Hydroxycinchonan-6'-yl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 9-Hydroxycinchonan-6'-yl benzoate. Following Lipinski's Rule of Five, 9-Hydroxycinchonan-6'-yl benzoate has 1 hydrogen bond donor(s) and 5 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 9-Hydroxycinchonan-6'-yl benzoate?
The CAS number of 9-Hydroxycinchonan-6'-yl benzoate is 77539-57-2.
What is the molecular formula of 9-Hydroxycinchonan-6'-yl benzoate?
The molecular formula of 9-Hydroxycinchonan-6'-yl benzoate is C26H26N2O3.
What is the molecular weight of 9-Hydroxycinchonan-6'-yl benzoate?
The molecular weight of 9-Hydroxycinchonan-6'-yl benzoate is 414.19 g/mol.
Where can I buy 9-Hydroxycinchonan-6'-yl benzoate?
You can request a quote for 9-Hydroxycinchonan-6'-yl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 9-Hydroxycinchonan-6'-yl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 9-Hydroxycinchonan-6'-yl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.