Posaconazole
TL;DR: Posaconazole (CAS 177571-33-4) is a chemical compound with molecular formula C37H42F2N8O4 and molecular weight 700.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[4-[4-[4-[[(5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
Also Known As: Posaconazole, Noxafil, triazol-3-one, DSSTox_GSID_49066, BENZOQUINONIUMDIBROMIDE
| Molecular Formula | C37H42F2N8O4 |
|---|---|
| Molecular Weight | 700.33 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 12 |
| Exact Mass | 700.3297 |
| Heavy Atoms | 51 |
| Complexity | 1170.0 |
| Solubility | 1.20e-02 g/L |
Chemical Identifiers
| CAS Number | 177571-33-4 |
|---|---|
| SMILES | CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F |
| InChIKey | RAGOYPUPXAKGKH-AGDNISCASA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Posaconazole (CAS 177571-33-4), with molecular formula C37H42F2N8O4 and molecular weight 700.33 g/mol. IUPAC: 4-[4-[4-[4-[[(5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.
Chemical Property Profile of Posaconazole
Property Insights of Posaconazole
The XLogP value of 4.6 indicates that Posaconazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Posaconazole. Following Lipinski's Rule of Five, Posaconazole has 1 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Posaconazole?
The CAS number of Posaconazole is 177571-33-4.
What is the molecular formula of Posaconazole?
The molecular formula of Posaconazole is C37H42F2N8O4.
What is the molecular weight of Posaconazole?
The molecular weight of Posaconazole is 700.33 g/mol.
Where can I buy Posaconazole?
You can request a quote for Posaconazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Posaconazole?
Yes, KEHONG BIO provides custom synthesis services for Posaconazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.