二甲酚橙
TL;DR: 二甲酚橙 (CAS 1611-35-4) is a chemical compound with molecular formula C31H32N2O13S and molecular weight 672.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
二甲酚橙
2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
Also Known As: Xylenol orange, m-Cresolphthalexon S, o-Cresolphthalexon S, cresol phthalexon s, S,Sdioxide
| Molecular Formula | C31H32N2O13S |
|---|---|
| Molecular Weight | 672.16 g/mol |
| LogP | -2.8 |
| Topological Polar Surface Area | 248.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 14 |
| Exact Mass | 672.16254 |
| Heavy Atoms | 47 |
| Complexity | 1170.0 |
Chemical Identifiers
| CAS Number | 1611-35-4 |
|---|---|
| SMILES | CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O |
| InChIKey | ORZHVTYKPFFVMG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 20 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
二甲酚橙 (CAS 1611-35-4), with molecular formula C31H32N2O13S and molecular weight 672.16 g/mol. IUPAC: 2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid.
Chemical Property Profile of 二甲酚橙
Property Insights of 二甲酚橙
The XLogP value of -2.8 indicates that 二甲酚橙 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 248.0 Ų indicates high polarity, suggesting 二甲酚橙 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 二甲酚橙 has 6 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 二甲酚橙?
The CAS number of 二甲酚橙 is 1611-35-4.
What is the molecular formula of 二甲酚橙?
The molecular formula of 二甲酚橙 is C31H32N2O13S.
What is the molecular weight of 二甲酚橙?
The molecular weight of 二甲酚橙 is 672.16 g/mol.
Where can I buy 二甲酚橙?
You can request a quote for 二甲酚橙 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 二甲酚橙?
Yes, KEHONG BIO provides custom synthesis services for 二甲酚橙 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.