propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate
TL;DR: propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate (CAS 60112-26-7) is a chemical compound with molecular formula C15H12N6O6S and molecular weight 404.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate
Also Known As: propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate, Propyl 3,5-dinitro-4-[(5H-purin-6-yl)sulfanyl]benzoate, 3,5-dinitro-4-(7(9)H-purin-6-ylsulfanyl)-benzoic acid propyl ester
| Molecular Formula | C15H12N6O6S |
|---|---|
| Molecular Weight | 404.05 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 193.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 404.0539 |
| Heavy Atoms | 28 |
| Complexity | 761.0 |
Chemical Identifiers
| CAS Number | 60112-26-7 |
|---|---|
| SMILES | CCCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SC2=NC=NC3=NC=NC32)[N+](=O)[O-] |
| InChIKey | NGIWENIATYGNGH-UHFFFAOYSA-N |
Product Overview
propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate (CAS 60112-26-7), with molecular formula C15H12N6O6S and molecular weight 404.05 g/mol. IUPAC: propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate.
Chemical Property Profile of propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate
Property Insights of propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate. The TPSA of 193.0 Ų indicates high polarity, suggesting propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate has 0 hydrogen bond donor(s) and 8 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 propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate?
The CAS number of propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate is 60112-26-7.
What is the molecular formula of propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate?
The molecular formula of propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate is C15H12N6O6S.
What is the molecular weight of propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate?
The molecular weight of propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate is 404.05 g/mol.
Where can I buy propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate?
You can request a quote for propyl 3,5-dinitro-4-(5H-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 propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for propyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.