BAS 00491912
TL;DR: BAS 00491912 (CAS 331726-28-4) is a chemical compound with molecular formula C20H23BrN4O6S and molecular weight 526.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
Also Known As: BAS 00491912, ethyl 2-({7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)propanoate, ethyl 2-[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate, ethyl 2-((7-(3-(4-bromophenoxy)-2-hydroxypropyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)propanoate, ethyl 2-({7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}thio)propanoate
| Molecular Formula | C20H23BrN4O6S |
|---|---|
| Molecular Weight | 526.05 g/mol |
| LogP | 1.6694 |
| Topological Polar Surface Area | 128.44 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Exact Mass | 526.0522 |
| Heavy Atoms | 32 |
| Complexity | 1219.7836 |
Chemical Identifiers
| CAS Number | 331726-28-4 |
|---|---|
| SMILES | CCOC(=O)C(C)SC1=NC2=C(N1CC(COC3=CC=C(C=C3)Br)O)C(=O)NC(=O)N2C |
Product Overview
BAS 00491912 (CAS 331726-28-4), with molecular formula C20H23BrN4O6S and molecular weight 526.05 g/mol. IUPAC: ethyl 2-[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate.
Chemical Property Profile of BAS 00491912
Property Insights of BAS 00491912
The XLogP value of 1.6694 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BAS 00491912. The TPSA of 128.44 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00491912. Following Lipinski's Rule of Five, BAS 00491912 has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BAS 00491912?
The CAS number of BAS 00491912 is 331726-28-4.
What is the molecular formula of BAS 00491912?
The molecular formula of BAS 00491912 is C20H23BrN4O6S.
What is the molecular weight of BAS 00491912?
The molecular weight of BAS 00491912 is 526.05 g/mol.
Where can I buy BAS 00491912?
You can request a quote for BAS 00491912 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00491912?
Yes, KEHONG BIO provides custom synthesis services for BAS 00491912 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.