RefChem:532544
TL;DR: RefChem:532544 (CAS 72269-63-7) is a chemical compound with molecular formula C23H21N3O8S2 and molecular weight 531.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethyl-2-[4-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]but-2-enylidene]-1,3-benzoxazole-5-sulfonic acid
Also Known As: 5-Benzoxazolesulfonic acid, 2-(4-(1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)-2-butenylidene)-3-ethyl-2,3-dihydro-, 5-Benzoxazolesulfonic acid, 2-[4-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-2-butenylidene]-3-ethyl-2,3-dihydro-, 2-[4-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-4H-pyrazol-4-ylidene]but-2-enylidene]-3-ethyl-2,3-dihydrobenzoxazole-5-sulphonic acid, 4-(4-(3-Ethyl-5-sulfo-2(3H)-benzoxazolylidene)-2-butenylidene)-3-methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one, 5-Benzoxazolesulfonic acid, 2-(4-(1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)-2-buten-1-ylidene)-3-ethyl-2,3-dihydro-
| Molecular Formula | C23H21N3O8S2 |
|---|---|
| Molecular Weight | 531.08 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 171.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 531.077 |
| Heavy Atoms | 36 |
| Complexity | 1200.0 |
Chemical Identifiers
| CAS Number | 72269-63-7 |
|---|---|
| SMILES | CCN1C2=C(C=CC(=C2)S(=O)(=O)O)OC1=CC=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C |
| InChIKey | WSJGSBXLYGLAKX-UHFFFAOYSA-N |
Product Overview
RefChem:532544 (CAS 72269-63-7), with molecular formula C23H21N3O8S2 and molecular weight 531.08 g/mol. IUPAC: 3-ethyl-2-[4-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]but-2-enylidene]-1,3-benzoxazole-5-sulfonic acid.
Chemical Property Profile of RefChem:532544
Property Insights of RefChem:532544
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:532544. The TPSA of 171.0 Ų indicates high polarity, suggesting RefChem:532544 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:532544 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:532544?
The CAS number of RefChem:532544 is 72269-63-7.
What is the molecular formula of RefChem:532544?
The molecular formula of RefChem:532544 is C23H21N3O8S2.
What is the molecular weight of RefChem:532544?
The molecular weight of RefChem:532544 is 531.08 g/mol.
Where can I buy RefChem:532544?
You can request a quote for RefChem:532544 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:532544?
Yes, KEHONG BIO provides custom synthesis services for RefChem:532544 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.