Alrestatin
TL;DR: Alrestatin (CAS 51411-04-2) is a chemical compound with molecular formula C14H9NO4 and molecular weight 255.05316 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
Also Known As: alrestatin, Alrestatine, Alrestatinum, Alrestatina, Alrestatino
Application Areas
Top 5 of 11 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C14H9NO4 |
| Molecular Weight | 255.05316 g/mol |
| XLogP | 1.7 |
| Topological Polar Surface Area (TPSA) | 74.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 255.05316 Da |
| Heavy Atoms | 19 |
| Complexity | 403.0 |
| SMILES | C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)O |
| InChIKey | GCUCIFQCGJIRNT-UHFFFAOYSA-N |
Product Description
Applications: Alrestatin is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
Alrestatin is a heterocyclic building block identified by CAS number 51411-04-2 and the molecular formula C14H9NO4 and a molecular weight of 255.05 g/mol. Synonyms include alrestatin and Alrestatine.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Alrestatin
Property Insights of Alrestatin
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Alrestatin. The TPSA of 74.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Alrestatin. Following Lipinski's Rule of Five, Alrestatin 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
What is the CAS number of Alrestatin?
The CAS number of Alrestatin is 51411-04-2.
What is the molecular formula of Alrestatin?
The molecular formula of Alrestatin is C14H9NO4.
What is the molecular weight of Alrestatin?
The molecular weight of Alrestatin is 255.05316 g/mol.
What are the applications of Alrestatin?
Alrestatin is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy Alrestatin?
You can request a quote for Alrestatin directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Alrestatin?
Yes, CoreyChem provides custom synthesis services for Alrestatin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.