RefChem:564499
TL;DR: RefChem:564499 (CAS 51596-04-4) is a chemical compound with molecular formula C21H18N4O8S2 and molecular weight 518.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[5-methyl-4-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Also Known As: Benzenesulfonic acid, 4-[4,5-dihydro-4-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)-1H-pyrazol-4-yl]methylene]-3-methyl-5-oxo-1H-pyrazol-1-yl]-, Benzenesulfonic acid, 4-(4,5-dihydro-4-((5-hydroxy-3-methyl-1-(4-sulfophenyl)-1H-pyrazol-4-yl)methylene)-3-methyl-5-oxo-1H-pyrazol-1-yl)-, 4-[5-methyl-4-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid, Benzenesulfonic acid, 4-[4,5-dihydro-4-[[5-hydroxy- 3-methyl-1-(4-sulfophenyl)-1H-pyrazol-4-yl]methylene ]-3-methyl-5-oxo-1H-pyrazol-1-yl]-, Benzenesulfonic acid,4-[4,5-dihydro-4-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)-1H-pyrazol-4-yl]methylene]-3-methyl-5-oxo-1H-pyrazol-1-yl]-
| Molecular Formula | C21H18N4O8S2 |
|---|---|
| Molecular Weight | 518.06 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 191.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 518.0566 |
| Heavy Atoms | 35 |
| Complexity | 1210.0 |
Chemical Identifiers
| CAS Number | 51596-04-4 |
|---|---|
| SMILES | CC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)C=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C |
| InChIKey | UMEYRAKVIDOKMU-UHFFFAOYSA-N |
Product Overview
RefChem:564499 (CAS 51596-04-4), with molecular formula C21H18N4O8S2 and molecular weight 518.06 g/mol. IUPAC: 4-[5-methyl-4-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.
Chemical Property Profile of RefChem:564499
Property Insights of RefChem:564499
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:564499. The TPSA of 191.0 Ų indicates high polarity, suggesting RefChem:564499 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:564499 has 3 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:564499?
The CAS number of RefChem:564499 is 51596-04-4.
What is the molecular formula of RefChem:564499?
The molecular formula of RefChem:564499 is C21H18N4O8S2.
What is the molecular weight of RefChem:564499?
The molecular weight of RefChem:564499 is 518.06 g/mol.
Where can I buy RefChem:564499?
You can request a quote for RefChem:564499 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:564499?
Yes, KEHONG BIO provides custom synthesis services for RefChem:564499 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.