BAS 00491891
TL;DR: BAS 00491891 (CAS 331726-23-9) is a chemical compound with molecular formula C18H21ClN4O5S and molecular weight 440.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione
Also Known As: BAS 00491891, 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione, 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[(2-hydroxypropyl)sulfanyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione, 7-(3-(4-chlorophenoxy)-2-hydroxypropyl)-8-((2-hydroxypropyl)thio)-3-methyl-1H-purine-2,6(3H,7H)-dione, 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[(2-hydroxypropyl)sulfanyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
| Molecular Formula | C18H21ClN4O5S |
|---|---|
| Molecular Weight | 440.09 g/mol |
| LogP | 0.9895 |
| Topological Polar Surface Area | 122.37 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 440.09213 |
| Heavy Atoms | 29 |
| Complexity | 1106.3674 |
Chemical Identifiers
| CAS Number | 331726-23-9 |
|---|---|
| SMILES | CC(CSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C)O |
Product Overview
BAS 00491891 (CAS 331726-23-9), with molecular formula C18H21ClN4O5S and molecular weight 440.09 g/mol. IUPAC: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione.
Chemical Property Profile of BAS 00491891
Property Insights of BAS 00491891
The XLogP value of 0.9895 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BAS 00491891. The TPSA of 122.37 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00491891. Following Lipinski's Rule of Five, BAS 00491891 has 3 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 BAS 00491891?
The CAS number of BAS 00491891 is 331726-23-9.
What is the molecular formula of BAS 00491891?
The molecular formula of BAS 00491891 is C18H21ClN4O5S.
What is the molecular weight of BAS 00491891?
The molecular weight of BAS 00491891 is 440.09 g/mol.
Where can I buy BAS 00491891?
You can request a quote for BAS 00491891 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00491891?
Yes, KEHONG BIO provides custom synthesis services for BAS 00491891 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.