RefChem:439034
TL;DR: RefChem:439034 (CAS 68399-88-2) is a chemical compound with molecular formula C21H13Cl2N7O10S2 and molecular weight 656.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[4-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Also Known As: disodium di-2-naphthylmethanedisulfonate, 1H-Pyrazole-3-carboxylic acid, 4-((4-(((3,6-dichloro-4-pyridazinyl)carbonyl)amino)-2-sulfophenyl)azo)-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, 1H-Pyrazole-3-carboxylic acid, 4-(2-(4-(((3,6-dichloro-4-pyridazinyl)carbonyl)amino)-2-sulfophenyl)diazenyl)-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, 1H-Pyrazole-3-carboxylic acid, 4-[[4-[[(3,6-dichloro-4-pyridazinyl)carbonyl]amino]-2-sulfophenyl]azo]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, 1H-Pyrazole-3-carboxylic acid, 4-[2-[4-[[(3,6-dichloro-4-pyridazinyl)carbonyl]amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-
| Molecular Formula | C21H13Cl2N7O10S2 |
|---|---|
| Molecular Weight | 656.95 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 275.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 8 |
| Exact Mass | 656.9542 |
| Heavy Atoms | 42 |
| Complexity | 1350.0 |
Chemical Identifiers
| CAS Number | 68399-88-2 |
|---|---|
| SMILES | C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=C(C=C3)NC(=O)C4=CC(=NN=C4Cl)Cl)S(=O)(=O)O)S(=O)(=O)O |
| InChIKey | QMDPJAHMESDXOK-UHFFFAOYSA-N |
Product Overview
RefChem:439034 (CAS 68399-88-2), with molecular formula C21H13Cl2N7O10S2 and molecular weight 656.95 g/mol. IUPAC: 4-[[4-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid.
Chemical Property Profile of RefChem:439034
Property Insights of RefChem:439034
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:439034. The TPSA of 275.0 Ų indicates high polarity, suggesting RefChem:439034 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:439034 has 4 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:439034?
The CAS number of RefChem:439034 is 68399-88-2.
What is the molecular formula of RefChem:439034?
The molecular formula of RefChem:439034 is C21H13Cl2N7O10S2.
What is the molecular weight of RefChem:439034?
The molecular weight of RefChem:439034 is 656.95 g/mol.
Where can I buy RefChem:439034?
You can request a quote for RefChem:439034 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:439034?
Yes, KEHONG BIO provides custom synthesis services for RefChem:439034 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.