Benexate hydrochloride
TL;DR: Benexate hydrochloride (CAS 86157-90-6) is a chemical compound with molecular formula C23H28ClN3O4 and molecular weight 445.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate;hydrochloride
Also Known As: Benexate hydrochloride, Benexate HCl, BENEXATEHYDROCHLORIDE, BENEXATE HYDROCHLORIDE [MI], (+/-)-BENEXATE HYDROCHLORIDE
| Molecular Formula | C23H28ClN3O4 |
|---|---|
| Molecular Weight | 445.18 g/mol |
| LogP | 3.4506 |
| Topological Polar Surface Area | 117.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 445.17682 |
| Heavy Atoms | 31 |
| Complexity | 591.0 |
Chemical Identifiers
| CAS Number | 86157-90-6 |
|---|---|
| SMILES | C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3.Cl |
| InChIKey | ZNYYFCHDQJQKOK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benexate hydrochloride (CAS 86157-90-6), with molecular formula C23H28ClN3O4 and molecular weight 445.18 g/mol. IUPAC: benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate;hydrochloride.
Chemical Property Profile of Benexate hydrochloride
Property Insights of Benexate hydrochloride
The XLogP value of 3.4506 indicates that Benexate hydrochloride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 117.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Benexate hydrochloride. Following Lipinski's Rule of Five, Benexate hydrochloride has 3 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 Benexate hydrochloride?
The CAS number of Benexate hydrochloride is 86157-90-6.
What is the molecular formula of Benexate hydrochloride?
The molecular formula of Benexate hydrochloride is C23H28ClN3O4.
What is the molecular weight of Benexate hydrochloride?
The molecular weight of Benexate hydrochloride is 445.18 g/mol.
Where can I buy Benexate hydrochloride?
You can request a quote for Benexate hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benexate hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Benexate hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.