Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
TL;DR: Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate (CAS 59921-67-4) is a chemical compound with molecular formula C28H38N6O6S and molecular weight 586.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
Also Known As: Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate, Hexadecyl 3,5-dinitro-4-[(7H-purin-6-yl)sulfanyl]benzoate, Benzoicacid, 3,5-dinitro-4-(9h-purin-6-ylthio)-, hexadecylester
| Molecular Formula | C28H38N6O6S |
|---|---|
| Molecular Weight | 586.26 g/mol |
| LogP | 7.9586 |
| Topological Polar Surface Area | 167.04 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 20 |
| Exact Mass | 586.2573 |
| Heavy Atoms | 41 |
| Complexity | 1265.0631 |
Chemical Identifiers
| CAS Number | 59921-67-4 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SC2=NC=NC3=C2NC=N3)[N+](=O)[O-] |
Product Overview
Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate (CAS 59921-67-4), with molecular formula C28H38N6O6S and molecular weight 586.26 g/mol. IUPAC: hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate.
Chemical Property Profile of Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
Property Insights of Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
The XLogP value of 7.9586 indicates that Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 167.04 Ų indicates high polarity, suggesting Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
The CAS number of Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate is 59921-67-4.
What is the molecular formula of Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
The molecular formula of Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate is C28H38N6O6S.
What is the molecular weight of Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
The molecular weight of Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate is 586.26 g/mol.
Where can I buy Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
You can request a quote for Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.