RefChem:439030
TL;DR: RefChem:439030 (CAS 72639-25-9) is a chemical compound with molecular formula C23H17ClN7Na3O11S3 and molecular weight 766.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
trisodium;4-[[5-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-1-(2-methyl-4-sulfonatophenyl)-5-oxo-4H-pyrazole-3-carboxylate
Also Known As: 1H-Pyrazole-3-carboxylic acid, 4-((5-((5-chloro-6-methyl-2-(methylsulfonyl)-4-pyrimidinyl)amino)-2-sulfophenyl)azo)-4,5-dihydro-1-(2-methyl-4-sulfophenyl)-5-oxo-, sodium salt, 1H-Pyrazole-3-carboxylic acid, 4-[[5-[[5-chloro-6-methyl-2-(methylsulfonyl)-4-pyrimidinyl]amino]-2-sulfophenyl]azo]-4,5-dihydro-1-(2-methyl-4-sulfophenyl)-5-oxo-, sodium salt, 1H-Pyrazole-3-carboxylic acid, 4-(2-(5-((5-chloro-6-methyl-2-(methylsulfonyl)-4-pyrimidinyl)amino)-2-sulfophenyl)diazenyl)-4,5-dihydro-1-(2-methyl-4-sulfophenyl)-5-oxo-, sodium salt (1:?), 4-((5-((5-Chloro-4-methyl-2-(methylsulfonyl)-6-pyrimidyl)amino)-2-sulfophenyl)azo)-3-carboxy-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazole, sodium salt, 4-((5-((5-Chloro-6-methyl-2-(methylsulphonyl)-4-pyrimidinyl)amino)-2-sulphophenyl)azo)-4,5-dihydro-1-(2-methyl-4-sulphophenyl)-5-oxo-1H-pyrazole-3-carboxylic acid, sodium salt
| Molecular Formula | C23H17ClN7Na3O11S3 |
|---|---|
| Molecular Weight | 766.95 g/mol |
| LogP | -8.68086 |
| Topological Polar Surface Area | 309.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 6 |
| Exact Mass | 766.953 |
| Heavy Atoms | 48 |
| Complexity | 1510.0 |
Chemical Identifiers
| CAS Number | 72639-25-9 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)S(=O)(=O)[O-])N2C(=O)C(C(=N2)C(=O)[O-])N=NC3=C(C=CC(=C3)NC4=NC(=NC(=C4Cl)C)S(=O)(=O)C)S(=O)(=O)[O-].[Na+].[Na+].[Na+] |
| InChIKey | LLAHDJKIOHCNJG-UHFFFAOYSA-K |
Product Overview
RefChem:439030 (CAS 72639-25-9), with molecular formula C23H17ClN7Na3O11S3 and molecular weight 766.95 g/mol. IUPAC: trisodium;4-[[5-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-1-(2-methyl-4-sulfonatophenyl)-5-oxo-4H-pyrazole-3-carboxylate.
Chemical Property Profile of RefChem:439030
Property Insights of RefChem:439030
The XLogP value of -8.68086 indicates that RefChem:439030 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 309.0 Ų indicates high polarity, suggesting RefChem:439030 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:439030 has 1 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:439030?
The CAS number of RefChem:439030 is 72639-25-9.
What is the molecular formula of RefChem:439030?
The molecular formula of RefChem:439030 is C23H17ClN7Na3O11S3.
What is the molecular weight of RefChem:439030?
The molecular weight of RefChem:439030 is 766.95 g/mol.
Where can I buy RefChem:439030?
You can request a quote for RefChem:439030 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:439030?
Yes, KEHONG BIO provides custom synthesis services for RefChem:439030 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.