Itraconazole Impurity 13
TL;DR: Itraconazole Impurity 13 (CAS 172587-57-4) is a chemical compound with molecular formula C13H13Cl2N3O3 and molecular weight 329.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
Also Known As: Itraconazole Impurity 13, EINECS 267-747-4, cis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol, BAS 00212567, cis-2- -2- -1,3-dioxolane-4-methanol
| Molecular Formula | C13H13Cl2N3O3 |
|---|---|
| Molecular Weight | 329.03 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 69.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 329.0334 |
| Heavy Atoms | 21 |
| Complexity | 366.0 |
Chemical Identifiers
| CAS Number | 172587-57-4 |
|---|---|
| SMILES | C1[C@H](O[C@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)CO |
| InChIKey | NKUOWQPBYUKRIM-ZWNOBZJWSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Itraconazole Impurity 13 (CAS 172587-57-4), with molecular formula C13H13Cl2N3O3 and molecular weight 329.03 g/mol. IUPAC: [(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol.
Chemical Property Profile of Itraconazole Impurity 13
Property Insights of Itraconazole Impurity 13
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Itraconazole Impurity 13. The TPSA of 69.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Itraconazole Impurity 13. Following Lipinski's Rule of Five, Itraconazole Impurity 13 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 Itraconazole Impurity 13?
The CAS number of Itraconazole Impurity 13 is 172587-57-4.
What is the molecular formula of Itraconazole Impurity 13?
The molecular formula of Itraconazole Impurity 13 is C13H13Cl2N3O3.
What is the molecular weight of Itraconazole Impurity 13?
The molecular weight of Itraconazole Impurity 13 is 329.03 g/mol.
Where can I buy Itraconazole Impurity 13?
You can request a quote for Itraconazole Impurity 13 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Itraconazole Impurity 13?
Yes, KEHONG BIO provides custom synthesis services for Itraconazole Impurity 13 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.