EINECS 223-801-9
TL;DR: EINECS 223-801-9 (CAS 4079-10-1) is a chemical compound with molecular formula C27H28N2O9S and molecular weight 556.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[5-[[3-[[3-(carboxymethylamino)-4-hydroxy-5-methylphenyl]methyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]methyl]-2-hydroxy-3-methylanilino]acetic acid
Also Known As: N,N'-(3H-2,1-Benzoxathiol-3-ylidenebis((6-hydroxy-5-methylphen-3,1-ylene)methylene))bisglycine S,S-dioxide, 3',3''-Bis-(N-[carboxymethyl]aminomethyl)-o-cresolsulfonphthalein, 2,2'-{(1,1-dioxido-3h-2,1-benzoxathiole-3,3-diyl)bis[methanediyl(6-hydroxy-5-methylbenzene-3,1-diyl)imino]}diacetic acid(non-preferred name), 2-[5-[[3-[[3-(carboxymethylamino)-4-hydroxy-5-methylphenyl]methyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]methyl]-2-hydroxy-3-methylanilino]acetic acid, o-Cresolsulfonphthalein-3',3''-bis(methylaminoacetic acid sodium salt)
| Molecular Formula | C27H28N2O9S |
|---|---|
| Molecular Weight | 556.15 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 191.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 10 |
| Exact Mass | 556.15155 |
| Heavy Atoms | 39 |
| Complexity | 938.0 |
Chemical Identifiers
| CAS Number | 4079-10-1 |
|---|---|
| SMILES | CC1=CC(=CC(=C1O)NCC(=O)O)CC2(C3=CC=CC=C3S(=O)(=O)O2)CC4=CC(=C(C(=C4)C)O)NCC(=O)O |
| InChIKey | XLKKIJLSRAOTHH-UHFFFAOYSA-N |
Product Overview
EINECS 223-801-9 (CAS 4079-10-1), with molecular formula C27H28N2O9S and molecular weight 556.15 g/mol. IUPAC: 2-[5-[[3-[[3-(carboxymethylamino)-4-hydroxy-5-methylphenyl]methyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]methyl]-2-hydroxy-3-methylanilino]acetic acid.
Chemical Property Profile of EINECS 223-801-9
Property Insights of EINECS 223-801-9
The XLogP value of 3.7 indicates that EINECS 223-801-9 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 191.0 Ų indicates high polarity, suggesting EINECS 223-801-9 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, EINECS 223-801-9 has 6 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of EINECS 223-801-9?
The CAS number of EINECS 223-801-9 is 4079-10-1.
What is the molecular formula of EINECS 223-801-9?
The molecular formula of EINECS 223-801-9 is C27H28N2O9S.
What is the molecular weight of EINECS 223-801-9?
The molecular weight of EINECS 223-801-9 is 556.15 g/mol.
Where can I buy EINECS 223-801-9?
You can request a quote for EINECS 223-801-9 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for EINECS 223-801-9?
Yes, KEHONG BIO provides custom synthesis services for EINECS 223-801-9 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.