Methylthymol Blue
TL;DR: Methylthymol Blue (CAS 1945-77-3) is a chemical compound with molecular formula C37H40N2Na4O13S and molecular weight 844.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tetrasodium;2-[[5-[3-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate
Also Known As: Methylthymol blue, Methylthymol Blue sodium salt, Methylthymolblau, METHYLTHYMOLBLUE, Methyl thymol blue complexon
| Molecular Formula | C37H40N2Na4O13S |
|---|---|
| Molecular Weight | 844.18 g/mol |
| LogP | -13.41 |
| Topological Polar Surface Area | 259.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 12 |
| Exact Mass | 844.1842 |
| Heavy Atoms | 57 |
| Complexity | 1300.0 |
Chemical Identifiers
| CAS Number | 1945-77-3 |
|---|---|
| SMILES | CC1=C(C=C(C(=C1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)[O-])CC(=O)[O-])C.[Na+].[Na+].[Na+].[Na+] |
| InChIKey | DIZZDZCUMBBRSG-UHFFFAOYSA-J |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methylthymol Blue (CAS 1945-77-3), with molecular formula C37H40N2Na4O13S and molecular weight 844.18 g/mol. IUPAC: tetrasodium;2-[[5-[3-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate.
Chemical Property Profile of Methylthymol Blue
Property Insights of Methylthymol Blue
The XLogP value of -13.41 indicates that Methylthymol Blue is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 259.0 Ų indicates high polarity, suggesting Methylthymol Blue may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methylthymol Blue has 2 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methylthymol Blue?
The CAS number of Methylthymol Blue is 1945-77-3.
What is the molecular formula of Methylthymol Blue?
The molecular formula of Methylthymol Blue is C37H40N2Na4O13S.
What is the molecular weight of Methylthymol Blue?
The molecular weight of Methylthymol Blue is 844.18 g/mol.
Where can I buy Methylthymol Blue?
You can request a quote for Methylthymol Blue directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methylthymol Blue?
Yes, KEHONG BIO provides custom synthesis services for Methylthymol Blue and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.