Apafant
TL;DR: Apafant (CAS 105219-56-5) is a chemical compound with molecular formula C22H22ClN5O2S and molecular weight 455.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one
Also Known As: Apafant, triazolodiazepine, Apafantum, Apafanto, Web 2086
| Molecular Formula | C22H22ClN5O2S |
|---|---|
| Molecular Weight | 455.12 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 101.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 455.1183 |
| Heavy Atoms | 31 |
| Complexity | 691.0 |
Chemical Identifiers
| CAS Number | 105219-56-5 |
|---|---|
| SMILES | CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl |
| InChIKey | JGPJQFOROWSRRS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Apafant (CAS 105219-56-5), with molecular formula C22H22ClN5O2S and molecular weight 455.12 g/mol. IUPAC: 3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one.
Chemical Property Profile of Apafant
Property Insights of Apafant
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Apafant. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Apafant. Following Lipinski's Rule of Five, Apafant has 0 hydrogen bond donor(s) and 6 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 Apafant?
The CAS number of Apafant is 105219-56-5.
What is the molecular formula of Apafant?
The molecular formula of Apafant is C22H22ClN5O2S.
What is the molecular weight of Apafant?
The molecular weight of Apafant is 455.12 g/mol.
Where can I buy Apafant?
You can request a quote for Apafant directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Apafant?
Yes, KEHONG BIO provides custom synthesis services for Apafant and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.