3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid
TL;DR: 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid (CAS 309283-89-4) is a chemical compound with molecular formula C11H8N4O2S and molecular weight 260.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
Also Known As: Cemtirestat, (3-Mercapto-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid, ZERO/001331, (2-Mercapto-1,3,4,9-tetraaza-fluoren-9-yl)-acetic acid, 5-(Carboxymethyl)-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
| Molecular Formula | C11H8N4O2S |
|---|---|
| Molecular Weight | 260.04 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 260.0368 |
| Heavy Atoms | 18 |
| Complexity | 474.0 |
Chemical Identifiers
| CAS Number | 309283-89-4 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C3=NNC(=S)N=C3N2CC(=O)O |
| InChIKey | LCMDWJXBUZDEKA-UHFFFAOYSA-N |
Product Overview
3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid (CAS 309283-89-4), with molecular formula C11H8N4O2S and molecular weight 260.04 g/mol. IUPAC: 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid.
Chemical Property Profile of 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid
Property Insights of 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid. Following Lipinski's Rule of Five, 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid has 2 hydrogen bond donor(s) and 4 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 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid?
The CAS number of 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid is 309283-89-4.
What is the molecular formula of 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid?
The molecular formula of 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid is C11H8N4O2S.
What is the molecular weight of 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid?
The molecular weight of 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid is 260.04 g/mol.
Where can I buy 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid?
You can request a quote for 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.