2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone
TL;DR: 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone (CAS 100398-10-5) is a chemical compound with molecular formula C13H10BrN5OS and molecular weight 362.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone
Also Known As: NCIStruc1_001230, NCIStruc2_001525, NCI60_003690, 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone, 2-(2-amino-7(9)H-purin-6-ylsulfanyl)-1-(4-bromo-phenyl)-ethanone
| Molecular Formula | C13H10BrN5OS |
|---|---|
| Molecular Weight | 362.98 g/mol |
| LogP | 2.6726 |
| Topological Polar Surface Area | 97.55 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 362.97894 |
| Heavy Atoms | 21 |
| Complexity | 801.93176 |
Chemical Identifiers
| CAS Number | 100398-10-5 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)CSC2=NC(=NC3=C2NC=N3)N)Br |
Product Overview
2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone (CAS 100398-10-5), with molecular formula C13H10BrN5OS and molecular weight 362.98 g/mol. IUPAC: 2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone.
Chemical Property Profile of 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone
Property Insights of 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone
The XLogP value of 2.6726 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone. The TPSA of 97.55 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone. Following Lipinski's Rule of Five, 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone has 2 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 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone?
The CAS number of 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone is 100398-10-5.
What is the molecular formula of 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone?
The molecular formula of 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone is C13H10BrN5OS.
What is the molecular weight of 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone?
The molecular weight of 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone is 362.98 g/mol.
Where can I buy 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone?
You can request a quote for 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.