RefChem:564504
TL;DR: RefChem:564504 (CAS 34142-26-2) 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-[3-methyl-4-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Also Known As: Benzenesulfonic acid, 4-[4-[[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]methyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, 4-(3-methyl-4-{[3-methyl-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]methylidene}-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid, 4-[3-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid, RefChem:564504
| Molecular Formula | C21H18N4O8S2 |
|---|---|
| Molecular Weight | 518.06 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 191.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 518.0566 |
| Heavy Atoms | 35 |
| Complexity | 1200.0 |
Chemical Identifiers
| CAS Number | 34142-26-2 |
|---|---|
| SMILES | CC1=NN(C(=O)C1C=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C)C4=CC=C(C=C4)S(=O)(=O)O |
| InChIKey | PTOFMVRVTDBZKK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
RefChem:564504 (CAS 34142-26-2), with molecular formula C21H18N4O8S2 and molecular weight 518.06 g/mol. IUPAC: 4-[3-methyl-4-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.
Chemical Property Profile of RefChem:564504
Property Insights of RefChem:564504
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:564504. The TPSA of 191.0 Ų indicates high polarity, suggesting RefChem:564504 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:564504 has 2 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:564504?
The CAS number of RefChem:564504 is 34142-26-2.
What is the molecular formula of RefChem:564504?
The molecular formula of RefChem:564504 is C21H18N4O8S2.
What is the molecular weight of RefChem:564504?
The molecular weight of RefChem:564504 is 518.06 g/mol.
Where can I buy RefChem:564504?
You can request a quote for RefChem:564504 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:564504?
Yes, KEHONG BIO provides custom synthesis services for RefChem:564504 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.