BW A533U
TL;DR: BW A533U (CAS 85872-58-8) is a chemical compound with molecular formula C14H12N4O4 and molecular weight 300.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzoic acid
Also Known As: BW A533U, BW A-533U, BW-A533U, 8-(4-Carboxyphenyl)theophylline, BW-A-533U
| Molecular Formula | C14H12N4O4 |
|---|---|
| Molecular Weight | 300.09 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 300.08585 |
| Heavy Atoms | 22 |
| Complexity | 503.0 |
Chemical Identifiers
| CAS Number | 85872-58-8 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)C(=O)O |
| InChIKey | VOGIMZNURUXDIJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
BW A533U (CAS 85872-58-8), with molecular formula C14H12N4O4 and molecular weight 300.09 g/mol. IUPAC: 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzoic acid.
Chemical Property Profile of BW A533U
Property Insights of BW A533U
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BW A533U. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for BW A533U. Following Lipinski's Rule of Five, BW A533U has 2 hydrogen bond donor(s) and 5 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 BW A533U?
The CAS number of BW A533U is 85872-58-8.
What is the molecular formula of BW A533U?
The molecular formula of BW A533U is C14H12N4O4.
What is the molecular weight of BW A533U?
The molecular weight of BW A533U is 300.09 g/mol.
Where can I buy BW A533U?
You can request a quote for BW A533U directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BW A533U?
Yes, KEHONG BIO provides custom synthesis services for BW A533U and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.