EINECS 301-841-9
TL;DR: EINECS 301-841-9 (CAS 94086-53-0) is a chemical compound with molecular formula C23H16Cl2O9S and molecular weight 537.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[(Z)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
Also Known As: EINECS 301-841-9, C.I. Mordant Blue 29, trisodium salt, (Z)-5-((3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2,6-dichloro-3-sulfophenyl)methyl)-2-hydroxy-3-methylbenzoic acid, 5-((3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichlorosulphophenyl)methyl)-3-methylsalicylic acid, 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichlorosulphophenyl)methyl]-3-methylsalicylic acid
| Molecular Formula | C23H16Cl2O9S |
|---|---|
| Molecular Weight | 537.99 g/mol |
| LogP | 4.29422 |
| Topological Polar Surface Area | 166.27 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 537.9892 |
| Heavy Atoms | 35 |
| Complexity | 1530.4482 |
Chemical Identifiers
| CAS Number | 94086-53-0 |
|---|---|
| SMILES | CC1=CC(=CC(=C1O)C(=O)O)/C(=C/2\C=C(C(=O)C(=C2)C(=O)O)C)/C3=C(C=CC(=C3Cl)S(=O)(=O)O)Cl |
Product Overview
EINECS 301-841-9 (CAS 94086-53-0), with molecular formula C23H16Cl2O9S and molecular weight 537.99 g/mol. IUPAC: 5-[(Z)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid.
Chemical Property Profile of EINECS 301-841-9
Property Insights of EINECS 301-841-9
The XLogP value of 4.29422 indicates that EINECS 301-841-9 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 166.27 Ų indicates high polarity, suggesting EINECS 301-841-9 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, EINECS 301-841-9 has 4 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of EINECS 301-841-9?
The CAS number of EINECS 301-841-9 is 94086-53-0.
What is the molecular formula of EINECS 301-841-9?
The molecular formula of EINECS 301-841-9 is C23H16Cl2O9S.
What is the molecular weight of EINECS 301-841-9?
The molecular weight of EINECS 301-841-9 is 537.99 g/mol.
Where can I buy EINECS 301-841-9?
You can request a quote for EINECS 301-841-9 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for EINECS 301-841-9?
Yes, KEHONG BIO provides custom synthesis services for EINECS 301-841-9 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.