RefChem:79936
TL;DR: RefChem:79936 (CAS 83399-93-3) is a chemical compound with molecular formula C21H11ClFN7Na4O12S3 and molecular weight 794.89 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tetrasodium;4-[[5-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-1-(2,5-disulfonatophenyl)-5-oxo-4H-pyrazole-3-carboxylate
Also Known As: 1H-Pyrazole-3-carboxylic acid, 4-((5-((5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-2-sulfophenyl)azo)-1-(2,5-disulfophenyl)-4,5-dihydro-5-oxo-, tetrasodium salt, 1H-Pyrazole-3-carboxylic acid, 4-(2-(5-((5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-2-sulfophenyl)diazenyl)-1-(2,5-disulfophenyl)-4,5-dihydro-5-oxo-, sodium salt (1:4), 3-Carboxy-4-((5-((5-chloro-2-fluoro-4-methylpyrimidin-6-yl)amino)-2-sulfophenyl)azo)-5-oxo-1-(2,5-disulfophenyl)-1H-pyrazol-2-ine, tetrasodium salt, 4-((5-((5-Chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-2-sulphophenyl)azo)-1-(2,5-disulphophenyl)-4,5-dihydro-5-oxo-1H-pyrazole-3-carboxylic acid, sodium salt, 1H-Pyrazole-3-carboxylic acid, 4-[[5-[(5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino]-2-sulfophenyl]azo]-1-(2,5-disulfophenyl)-4,5-dihydro-5-oxo-, tetrasodium salt
| Molecular Formula | C21H11ClFN7Na4O12S3 |
|---|---|
| Molecular Weight | 794.89 g/mol |
| LogP | -12.34558 |
| Topological Polar Surface Area | 332.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 5 |
| Exact Mass | 794.8891 |
| Heavy Atoms | 49 |
| Complexity | 1500.0 |
Chemical Identifiers
| CAS Number | 83399-93-3 |
|---|---|
| SMILES | CC1=C(C(=NC(=N1)F)NC2=CC(=C(C=C2)S(=O)(=O)[O-])N=NC3C(=NN(C3=O)C4=C(C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)[O-])Cl.[Na+].[Na+].[Na+].[Na+] |
| InChIKey | KIIXPAIWMJQRPR-UHFFFAOYSA-J |
Product Overview
RefChem:79936 (CAS 83399-93-3), with molecular formula C21H11ClFN7Na4O12S3 and molecular weight 794.89 g/mol. IUPAC: tetrasodium;4-[[5-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-1-(2,5-disulfonatophenyl)-5-oxo-4H-pyrazole-3-carboxylate.
Chemical Property Profile of RefChem:79936
Property Insights of RefChem:79936
The XLogP value of -12.34558 indicates that RefChem:79936 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 332.0 Ų indicates high polarity, suggesting RefChem:79936 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:79936 has 1 hydrogen bond donor(s) and 19 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:79936?
The CAS number of RefChem:79936 is 83399-93-3.
What is the molecular formula of RefChem:79936?
The molecular formula of RefChem:79936 is C21H11ClFN7Na4O12S3.
What is the molecular weight of RefChem:79936?
The molecular weight of RefChem:79936 is 794.89 g/mol.
Where can I buy RefChem:79936?
You can request a quote for RefChem:79936 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:79936?
Yes, KEHONG BIO provides custom synthesis services for RefChem:79936 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.