Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)-
TL;DR: Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)- (CAS 106087-36-9) is a chemical compound with molecular formula C21H16N6O4 and molecular weight 416.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-1-yl)benzoic acid
Also Known As: Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)-, 4-(9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-1-yl)benzoic acid, 4-(9-Methyl-6,8-dioxo-3-phenyl-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl)benzoic acid, RefChem:327447
| Molecular Formula | C21H16N6O4 |
|---|---|
| Molecular Weight | 416.12 g/mol |
| LogP | 1.6775 |
| Topological Polar Surface Area | 125.58 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 416.1233 |
| Heavy Atoms | 31 |
| Complexity | 1478.8262 |
Chemical Identifiers
| CAS Number | 106087-36-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)NC1=O)N3CC(=NN(C3=N2)C4=CC=C(C=C4)C(=O)O)C5=CC=CC=C5 |
Product Overview
Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)- (CAS 106087-36-9), with molecular formula C21H16N6O4 and molecular weight 416.12 g/mol. IUPAC: 4-(9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-1-yl)benzoic acid.
Chemical Property Profile of Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)-
Property Insights of Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)-
The XLogP value of 1.6775 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)-. The TPSA of 125.58 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)-. Following Lipinski's Rule of Five, Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)- has 2 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 Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)-?
The CAS number of Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)- is 106087-36-9.
What is the molecular formula of Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)-?
The molecular formula of Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)- is C21H16N6O4.
What is the molecular weight of Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)-?
The molecular weight of Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)- is 416.12 g/mol.
Where can I buy Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)-?
You can request a quote for Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)-?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 4-(6,8-dioxo-9-methyl-3-phenyl-1,4,6,7,8,9-hexahydro-(1,2,4)-triazino(3,4-f)purin-1-yl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.