itraconazole
TL;DR: itraconazole (CAS 84625-61-6) is a chemical compound with molecular formula C35H38Cl2N8O4 and molecular weight 704.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
itraconazole
2-butan-2-yl-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]-1,2,4-triazol-3-one
Also Known As: itraconazole, Itrizole, Oriconazole, Itraconazol, Canditral
| Molecular Formula | C35H38Cl2N8O4 |
|---|---|
| Molecular Weight | 704.24 g/mol |
| LogP | 5.7 |
| Topological Polar Surface Area | 101.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 11 |
| Exact Mass | 704.2393 |
| Heavy Atoms | 49 |
| Complexity | 1120.0 |
Chemical Identifiers
| CAS Number | 84625-61-6 |
|---|---|
| SMILES | CCC(C)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 | VHVPQPYKVGDNFY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
itraconazole (CAS 84625-61-6), with molecular formula C35H38Cl2N8O4 and molecular weight 704.24 g/mol. IUPAC: 2-butan-2-yl-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]-1,2,4-triazol-3-one.
Chemical Property Profile of itraconazole
Property Insights of itraconazole
The XLogP value of 5.7 indicates that itraconazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for itraconazole. Following Lipinski's Rule of Five, itraconazole has 0 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of itraconazole?
The CAS number of itraconazole is 84625-61-6.
What is the molecular formula of itraconazole?
The molecular formula of itraconazole is C35H38Cl2N8O4.
What is the molecular weight of itraconazole?
The molecular weight of itraconazole is 704.24 g/mol.
Where can I buy itraconazole?
You can request a quote for itraconazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for itraconazole?
Yes, KEHONG BIO provides custom synthesis services for itraconazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.