penbutolol
TL;DR: penbutolol (CAS 111581-91-0) is a chemical compound with molecular formula C36H60N2O8S and molecular weight 680.41 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis(1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol);sulfuric acid
Also Known As: penbutolol, PENBUTOLOL SULFATE, KST-1A9837, 2-(2-chloropyrimidin-4-yloxy)ethanol, 1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol sulfate(2:1)
| Molecular Formula | C36H60N2O8S |
|---|---|
| Molecular Weight | 680.41 g/mol |
| LogP | 6.2912 |
| Topological Polar Surface Area | 166.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 14 |
| Exact Mass | 680.40704 |
| Heavy Atoms | 47 |
| Complexity | 375.0 |
Chemical Identifiers
| CAS Number | 111581-91-0 |
|---|---|
| SMILES | CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O.CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O.OS(=O)(=O)O |
| InChIKey | FEDSNBHHWZEYTP-UHFFFAOYSA-N |
Product Overview
penbutolol (CAS 111581-91-0), with molecular formula C36H60N2O8S and molecular weight 680.41 g/mol. IUPAC: bis(1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol);sulfuric acid.
Chemical Property Profile of penbutolol
Property Insights of penbutolol
The XLogP value of 6.2912 indicates that penbutolol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 166.0 Ų indicates high polarity, suggesting penbutolol may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, penbutolol has 6 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 penbutolol?
The CAS number of penbutolol is 111581-91-0.
What is the molecular formula of penbutolol?
The molecular formula of penbutolol is C36H60N2O8S.
What is the molecular weight of penbutolol?
The molecular weight of penbutolol is 680.41 g/mol.
Where can I buy penbutolol?
You can request a quote for penbutolol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for penbutolol?
Yes, KEHONG BIO provides custom synthesis services for penbutolol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.