BAS 00491845
TL;DR: BAS 00491845 (CAS 331726-00-2) is a chemical compound with molecular formula C17H18BrClN4O2S and molecular weight 456.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-[(3-bromophenyl)methyl]-8-(4-chlorobutylsulfanyl)-3-methylpurine-2,6-dione
Also Known As: BAS 00491845, 7-(3-bromobenzyl)-8-[(4-chlorobutyl)sulfanyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione, 7-[(3-bromophenyl)methyl]-8-(4-chlorobutylsulfanyl)-3-methylpurine-2,6-dione, 7-(3-BR-BENZYL)-8-(4-CHLORO-BUTYLSULFANYL)-3-METHYL-3,7-DIHYDRO-PURINE-2,6-DIONE, 7-(3-bromobenzyl)-8-((4-chlorobutyl)thio)-3-methyl-1H-purine-2,6(3H,7H)-dione
| Molecular Formula | C17H18BrClN4O2S |
|---|---|
| Molecular Weight | 456.00 g/mol |
| LogP | 3.3452 |
| Topological Polar Surface Area | 72.68 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 456.00223 |
| Heavy Atoms | 26 |
| Complexity | 1043.3994 |
Chemical Identifiers
| CAS Number | 331726-00-2 |
|---|---|
| SMILES | CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCCCl)CC3=CC(=CC=C3)Br |
Product Overview
BAS 00491845 (CAS 331726-00-2), with molecular formula C17H18BrClN4O2S and molecular weight 456.00 g/mol. IUPAC: 7-[(3-bromophenyl)methyl]-8-(4-chlorobutylsulfanyl)-3-methylpurine-2,6-dione.
Chemical Property Profile of BAS 00491845
Property Insights of BAS 00491845
The XLogP value of 3.3452 indicates that BAS 00491845 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.68 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00491845. Following Lipinski's Rule of Five, BAS 00491845 has 1 hydrogen bond donor(s) and 4 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 BAS 00491845?
The CAS number of BAS 00491845 is 331726-00-2.
What is the molecular formula of BAS 00491845?
The molecular formula of BAS 00491845 is C17H18BrClN4O2S.
What is the molecular weight of BAS 00491845?
The molecular weight of BAS 00491845 is 456.00 g/mol.
Where can I buy BAS 00491845?
You can request a quote for BAS 00491845 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00491845?
Yes, KEHONG BIO provides custom synthesis services for BAS 00491845 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.