ChemDiv2_003652
TL;DR: ChemDiv2_003652 (CAS 333414-50-9) is a chemical compound with molecular formula C21H17FN4O5 and molecular weight 424.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
Also Known As: ChemDiv2_003652, IDI1_002367, BAS 02720772, 8-(1,3-benzodioxol-5-yloxy)-7-(4-fluorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, AN-648/15101074
| Molecular Formula | C21H17FN4O5 |
|---|---|
| Molecular Weight | 424.12 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 86.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 424.1183 |
| Heavy Atoms | 31 |
| Complexity | 705.0 |
Chemical Identifiers
| CAS Number | 333414-50-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)OC3=CC4=C(C=C3)OCO4)CC5=CC=C(C=C5)F |
| InChIKey | MHBUFZBYNOVUEZ-UHFFFAOYSA-N |
Product Overview
ChemDiv2_003652 (CAS 333414-50-9), with molecular formula C21H17FN4O5 and molecular weight 424.12 g/mol. IUPAC: 8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of ChemDiv2_003652
Property Insights of ChemDiv2_003652
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv2_003652. The TPSA of 86.1 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv2_003652. Following Lipinski's Rule of Five, ChemDiv2_003652 has 0 hydrogen bond donor(s) and 7 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 ChemDiv2_003652?
The CAS number of ChemDiv2_003652 is 333414-50-9.
What is the molecular formula of ChemDiv2_003652?
The molecular formula of ChemDiv2_003652 is C21H17FN4O5.
What is the molecular weight of ChemDiv2_003652?
The molecular weight of ChemDiv2_003652 is 424.12 g/mol.
Where can I buy ChemDiv2_003652?
You can request a quote for ChemDiv2_003652 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_003652?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_003652 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.