5-Isothiocyanatoalrestatin
TL;DR: 5-Isothiocyanatoalrestatin (CAS 103905-24-4) is a chemical compound with molecular formula C15H8N2O4S and molecular weight 312.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(5-isothiocyanato-1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
Also Known As: 5-Isothiocyanatoalrestatin, J1.182.641E, 4-(6-bromopyridin-3-yl)oxy-7-methoxyquinoline, 4-(2-methyl-1-methylsulfanylpropan-2-yl)pyridine, 2-(5-isothiocyanato-1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
| Molecular Formula | C15H8N2O4S |
|---|---|
| Molecular Weight | 312.02 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 119.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 312.02048 |
| Heavy Atoms | 22 |
| Complexity | 572.0 |
Chemical Identifiers
| CAS Number | 103905-24-4 |
|---|---|
| SMILES | C1=CC2=CC(=CC3=C2C(=C1)C(=O)N(C3=O)CC(=O)O)N=C=S |
| InChIKey | VBBIZCNBONOCLL-UHFFFAOYSA-N |
Product Overview
5-Isothiocyanatoalrestatin (CAS 103905-24-4), with molecular formula C15H8N2O4S and molecular weight 312.02 g/mol. IUPAC: 2-(5-isothiocyanato-1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid.
Chemical Property Profile of 5-Isothiocyanatoalrestatin
Property Insights of 5-Isothiocyanatoalrestatin
The XLogP value of 3.1 indicates that 5-Isothiocyanatoalrestatin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 119.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Isothiocyanatoalrestatin. Following Lipinski's Rule of Five, 5-Isothiocyanatoalrestatin has 1 hydrogen bond donor(s) and 6 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 5-Isothiocyanatoalrestatin?
The CAS number of 5-Isothiocyanatoalrestatin is 103905-24-4.
What is the molecular formula of 5-Isothiocyanatoalrestatin?
The molecular formula of 5-Isothiocyanatoalrestatin is C15H8N2O4S.
What is the molecular weight of 5-Isothiocyanatoalrestatin?
The molecular weight of 5-Isothiocyanatoalrestatin is 312.02 g/mol.
Where can I buy 5-Isothiocyanatoalrestatin?
You can request a quote for 5-Isothiocyanatoalrestatin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Isothiocyanatoalrestatin?
Yes, KEHONG BIO provides custom synthesis services for 5-Isothiocyanatoalrestatin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.