RefChem:279064
TL;DR: RefChem:279064 (CAS 68541-06-0) is a chemical compound with molecular formula C21H20N4O9S and molecular weight 504.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[4-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Also Known As: 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[3-(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1-propenyl]-, 3-ethyl ester, 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-(3-(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1-propen-1-yl)-, 3-ethyl ester, 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-(3-(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1-propenyl)-, 3-ethyl ester, 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[3-(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1-propen-1-yl]-, 3-ethyl ester, 3-Carboxylic acid-4-(3-(1,3-dimethyl-2,4,6-(1H,3H,5H)-pyrimidinetrione-5-ylidene)-1-propenyl)-4,5-dihydo-5-oxo-1-(4-sulfophenyl)-pyrazole, 3-ethyl ester
| Molecular Formula | C21H20N4O9S |
|---|---|
| Molecular Weight | 504.10 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 179.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 504.0951 |
| Heavy Atoms | 35 |
| Complexity | 1120.0 |
Chemical Identifiers
| CAS Number | 68541-06-0 |
|---|---|
| SMILES | CCOC(=O)C1=NN(C(=O)C1C=CC=C2C(=O)N(C(=O)N(C2=O)C)C)C3=CC=C(C=C3)S(=O)(=O)O |
| InChIKey | LPWLXKNBOCPXEE-UHFFFAOYSA-N |
Product Overview
RefChem:279064 (CAS 68541-06-0), with molecular formula C21H20N4O9S and molecular weight 504.10 g/mol. IUPAC: 4-[4-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.
Chemical Property Profile of RefChem:279064
Property Insights of RefChem:279064
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:279064. The TPSA of 179.0 Ų indicates high polarity, suggesting RefChem:279064 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:279064 has 1 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:279064?
The CAS number of RefChem:279064 is 68541-06-0.
What is the molecular formula of RefChem:279064?
The molecular formula of RefChem:279064 is C21H20N4O9S.
What is the molecular weight of RefChem:279064?
The molecular weight of RefChem:279064 is 504.10 g/mol.
Where can I buy RefChem:279064?
You can request a quote for RefChem:279064 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:279064?
Yes, KEHONG BIO provides custom synthesis services for RefChem:279064 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.