RefChem:526641
TL;DR: RefChem:526641 (CAS 89182-94-5) is a chemical compound with molecular formula C26H14ClF2N9O13S3 and molecular weight 828.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
Also Known As: 5-[2-[4-[7-[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]-5,9-Disulfo-2H-Naphtho[1,2-d]Triazol-2-Yl]-2-Sulfophenyl]Diazenyl]-1,2-Dihydro-6-Hydroxy-2-Oxo-4-Pyridinecarboxylic Acid, 4-Pyridinecarboxylic acid, 5-[2-[4-[7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-5,9-disulfo-2H-naphtho[1,2-d]triazol-2-yl]-2-sulfophenyl]diazenyl]-1,2-dihydro-6-hydroxy-2-oxo-, 4-Pyridinecarboxylic acid, 3-[[4-[7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-5,9-disulfo-2H-naphtho[1,2-d]triazol-2-yl]-2-sulfophenyl]azo]-1,2-dihydro-6-hydroxy-2-oxo-, 4-Pyridinecarboxylicacid,5-[2-[4-[7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-5,9-disulfo-2H-naphtho[1,2-d]triazol-2-yl]-2-sulfophenyl]diazenyl]-1,2-dihydro-6-hydroxy-2-oxo-, 5-[(4-{7-[(5-Chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfo-2H-naphtho[1,2-d][1,2,3]triazol-2-yl}-2-sulfophenyl)diazenyl]-6-hydroxy-2-oxo-1,2-dihydropyridine-4-carboxylic acid
| Molecular Formula | C26H14ClF2N9O13S3 |
|---|---|
| Molecular Weight | 828.95 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 368.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 9 |
| Exact Mass | 828.953 |
| Heavy Atoms | 54 |
| Complexity | 1950.0 |
Chemical Identifiers
| CAS Number | 89182-94-5 |
|---|---|
| SMILES | C1=CC(=C(C=C1N2N=C3C=C(C4=C(C3=N2)C(=CC(=C4)NC5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(NC(=O)C=C6C(=O)O)O |
| InChIKey | IOZBHRGFEPCNTO-UHFFFAOYSA-N |
Product Overview
RefChem:526641 (CAS 89182-94-5), with molecular formula C26H14ClF2N9O13S3 and molecular weight 828.95 g/mol. IUPAC: 3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid.
Chemical Property Profile of RefChem:526641
Property Insights of RefChem:526641
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:526641. The TPSA of 368.0 Ų indicates high polarity, suggesting RefChem:526641 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:526641 has 7 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:526641?
The CAS number of RefChem:526641 is 89182-94-5.
What is the molecular formula of RefChem:526641?
The molecular formula of RefChem:526641 is C26H14ClF2N9O13S3.
What is the molecular weight of RefChem:526641?
The molecular weight of RefChem:526641 is 828.95 g/mol.
Where can I buy RefChem:526641?
You can request a quote for RefChem:526641 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:526641?
Yes, KEHONG BIO provides custom synthesis services for RefChem:526641 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.