Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
TL;DR: Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate (CAS 59921-65-2) 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.
propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
Also Known As: Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate, Propan-2-yl 3,5-dinitro-4-[(7H-purin-6-yl)sulfanyl]benzoate, Benzoic acid, 3,5-dinitro-4-(1H-purin-6-ylthio)-, 1-methylethyl ester, Benzoic acid,5-dinitro-4-(1H-purin-6-ylthio)-, 1-methylethyl ester
| Molecular Formula | C15H12N6O6S |
|---|---|
| Molecular Weight | 404.05 g/mol |
| LogP | 2.8857 |
| Topological Polar Surface Area | 167.04 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 404.0539 |
| Heavy Atoms | 28 |
| Complexity | 1062.565 |
Chemical Identifiers
| CAS Number | 59921-65-2 |
|---|---|
| SMILES | CC(C)OC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SC2=NC=NC3=C2NC=N3)[N+](=O)[O-] |
Product Overview
Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate (CAS 59921-65-2), with molecular formula C15H12N6O6S and molecular weight 404.05 g/mol. IUPAC: propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate.
Chemical Property Profile of Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
Property Insights of Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
The XLogP value of 2.8857 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate. The TPSA of 167.04 Ų indicates high polarity, suggesting Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate has 1 hydrogen bond donor(s) and 10 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 Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
The CAS number of Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate is 59921-65-2.
What is the molecular formula of Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
The molecular formula of Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate is C15H12N6O6S.
What is the molecular weight of Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
The molecular weight of Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate is 404.05 g/mol.
Where can I buy Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
You can request a quote for Propan-2-yl 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 Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.