Hydroxy Itraconazole
TL;DR: Hydroxy Itraconazole (CAS 112559-91-8) is a chemical compound with molecular formula C35H38Cl2N8O5 and molecular weight 720.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
Also Known As: Hydroxy Itraconazole, Hydroxyitraconazole, Hydroxy Itraconazole;R-63373, Itraconazole 2-Hydroxy Metabolite, ItraconazolemetaboliteHydroxyItraconazole
| Molecular Formula | C35H38Cl2N8O5 |
|---|---|
| Molecular Weight | 720.23 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Exact Mass | 720.2342 |
| Heavy Atoms | 50 |
| Complexity | 1150.0 |
Chemical Identifiers
| CAS Number | 112559-91-8 |
|---|---|
| SMILES | CC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl |
| InChIKey | ISJVOEOJQLKSJU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hydroxy Itraconazole (CAS 112559-91-8), with molecular formula C35H38Cl2N8O5 and molecular weight 720.23 g/mol. IUPAC: 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one.
Chemical Property Profile of Hydroxy Itraconazole
Property Insights of Hydroxy Itraconazole
The XLogP value of 4.5 indicates that Hydroxy Itraconazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Hydroxy Itraconazole. Following Lipinski's Rule of Five, Hydroxy Itraconazole has 1 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 Hydroxy Itraconazole?
The CAS number of Hydroxy Itraconazole is 112559-91-8.
What is the molecular formula of Hydroxy Itraconazole?
The molecular formula of Hydroxy Itraconazole is C35H38Cl2N8O5.
What is the molecular weight of Hydroxy Itraconazole?
The molecular weight of Hydroxy Itraconazole is 720.23 g/mol.
Where can I buy Hydroxy Itraconazole?
You can request a quote for Hydroxy Itraconazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hydroxy Itraconazole?
Yes, KEHONG BIO provides custom synthesis services for Hydroxy Itraconazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.