Thymolphthalexon
TL;DR: Thymolphthalexon (CAS 62698-55-9) is a chemical compound with molecular formula C38H40N2Na4O12 and molecular weight 808.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tetrasodium;2-[[5-[1-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate
Also Known As: Thymolphthalexon, Thymolphthalexon tetrasodium salt, THYMOLPHTHALEXON, INDICATOR FOR COMPLEXO METRY, Glycine, N,N'-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, tetrasodium salt, tetrasodium;2-[[5-[1-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate
| Molecular Formula | C38H40N2Na4O12 |
|---|---|
| Molecular Weight | 808.22 g/mol |
| LogP | -12.96 |
| Topological Polar Surface Area | 234.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 12 |
| Exact Mass | 808.2172 |
| Heavy Atoms | 56 |
| Complexity | 1180.0 |
Chemical Identifiers
| CAS Number | 62698-55-9 |
|---|---|
| SMILES | CC1=C(C=C(C(=C1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C2(C3=CC=CC=C3C(=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 | VAYRRAYILPWSLZ-UHFFFAOYSA-J |
Product Overview
Thymolphthalexon (CAS 62698-55-9), with molecular formula C38H40N2Na4O12 and molecular weight 808.22 g/mol. IUPAC: tetrasodium;2-[[5-[1-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate.
Chemical Property Profile of Thymolphthalexon
Property Insights of Thymolphthalexon
The XLogP value of -12.96 indicates that Thymolphthalexon is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 234.0 Ų indicates high polarity, suggesting Thymolphthalexon may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Thymolphthalexon has 2 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thymolphthalexon?
The CAS number of Thymolphthalexon is 62698-55-9.
What is the molecular formula of Thymolphthalexon?
The molecular formula of Thymolphthalexon is C38H40N2Na4O12.
What is the molecular weight of Thymolphthalexon?
The molecular weight of Thymolphthalexon is 808.22 g/mol.
Where can I buy Thymolphthalexon?
You can request a quote for Thymolphthalexon directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thymolphthalexon?
Yes, KEHONG BIO provides custom synthesis services for Thymolphthalexon and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.