ChemDiv1_018124
TL;DR: ChemDiv1_018124 (CAS 52598-31-9) is a chemical compound with molecular formula C21H17BrN6O2 and molecular weight 464.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-bromophenyl)-7,9-dimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
Also Known As: ChemDiv1_018124, 3-(4-bromophenyl)-7,9-dimethyl-1-phenyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione, A2650/0112902, 3-(4-Bromophenyl)-1,4-dihydro-7,9-dimethyl-1-phenyl[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione, 3-(4-bromophenyl)-7,9-dimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
| Molecular Formula | C21H17BrN6O2 |
|---|---|
| Molecular Weight | 464.06 g/mol |
| LogP | 2.7522 |
| Topological Polar Surface Area | 77.42 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 464.05963 |
| Heavy Atoms | 30 |
| Complexity | 1431.121 |
Chemical Identifiers
| CAS Number | 52598-31-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N3CC(=NN(C3=N2)C4=CC=CC=C4)C5=CC=C(C=C5)Br |
Product Overview
ChemDiv1_018124 (CAS 52598-31-9), with molecular formula C21H17BrN6O2 and molecular weight 464.06 g/mol. IUPAC: 3-(4-bromophenyl)-7,9-dimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
Chemical Property Profile of ChemDiv1_018124
Property Insights of ChemDiv1_018124
The XLogP value of 2.7522 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv1_018124. The TPSA of 77.42 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_018124. Following Lipinski's Rule of Five, ChemDiv1_018124 has 0 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 ChemDiv1_018124?
The CAS number of ChemDiv1_018124 is 52598-31-9.
What is the molecular formula of ChemDiv1_018124?
The molecular formula of ChemDiv1_018124 is C21H17BrN6O2.
What is the molecular weight of ChemDiv1_018124?
The molecular weight of ChemDiv1_018124 is 464.06 g/mol.
Where can I buy ChemDiv1_018124?
You can request a quote for ChemDiv1_018124 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_018124?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_018124 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.