1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
TL;DR: 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone (CAS 80985-24-6) is a chemical compound with molecular formula C13H9N5O3S and molecular weight 315.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
Also Known As: 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone, 1-(4-nitrophenyl)-2-(9H-purin-6-ylsulfanyl)ethanone, 2-((9H-purin-6-yl)thio)-1-(4-nitrophenyl)ethanone, 1-(4-Nitro-phenyl)-2-(9H-purin-6-ylsulfanyl)-ethanone, 2-((1H-Purin-6-yl)thio)-1-(4-nitrophenyl)ethan-1-one
| Molecular Formula | C13H9N5O3S |
|---|---|
| Molecular Weight | 315.04 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 143.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 315.0426 |
| Heavy Atoms | 22 |
| Complexity | 424.0 |
Chemical Identifiers
| CAS Number | 80985-24-6 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)CSC2=NC=NC3=C2NC=N3)[N+](=O)[O-] |
| InChIKey | CRBPODSPLROFQW-UHFFFAOYSA-N |
Product Overview
1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone (CAS 80985-24-6), with molecular formula C13H9N5O3S and molecular weight 315.04 g/mol. IUPAC: 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone.
Chemical Property Profile of 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
Property Insights of 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone. The TPSA of 143.0 Ų indicates high polarity, suggesting 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone has 1 hydrogen bond donor(s) and 7 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 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The CAS number of 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone is 80985-24-6.
What is the molecular formula of 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The molecular formula of 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone is C13H9N5O3S.
What is the molecular weight of 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The molecular weight of 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone is 315.04 g/mol.
Where can I buy 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
You can request a quote for 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.