![9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester structure](/static/products/6465/646509-74-2.webp)
9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester
TL;DR: 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester (CAS 646509-74-2) is a chemical compound with molecular formula C16H16N4O2S and molecular weight 328.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[6-(3-methylphenyl)sulfanylpurin-9-yl]acetate
Also Known As: 0.6 H2O, Ethyl 2-(6-(m-tolylthio)-9H-purin-9-yl)acetate, ethyl 2-[6-(m-tolylsulfanyl)purin-9-yl]acetate, ethyl 2-[6-(3-methylphenyl)sulfanylpurin-9-yl]acetate, 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester
| Molecular Formula | C16H16N4O2S |
|---|---|
| Molecular Weight | 328.10 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 95.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 328.0994 |
| Heavy Atoms | 23 |
| Complexity | 412.0 |
Chemical Identifiers
| CAS Number | 646509-74-2 |
|---|---|
| SMILES | CCOC(=O)CN1C=NC2=C1N=CN=C2SC3=CC=CC(=C3)C |
| InChIKey | OKLQDMDCFZQYBJ-UHFFFAOYSA-N |
Product Overview
9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester (CAS 646509-74-2), with molecular formula C16H16N4O2S and molecular weight 328.10 g/mol. IUPAC: ethyl 2-[6-(3-methylphenyl)sulfanylpurin-9-yl]acetate.
Chemical Property Profile of 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester
Property Insights of 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester
The XLogP value of 3.2 indicates that 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester. Following Lipinski's Rule of Five, 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester has 0 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 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester?
The CAS number of 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester is 646509-74-2.
What is the molecular formula of 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester?
The molecular formula of 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester is C16H16N4O2S.
What is the molecular weight of 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester?
The molecular weight of 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester is 328.10 g/mol.
Where can I buy 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester?
You can request a quote for 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.