RefChem:564489
TL;DR: RefChem:564489 (CAS 63181-82-8) is a chemical compound with molecular formula C36H52ClN3O6S and molecular weight 689.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[1-[[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]oxy-2-pentadecylbenzenesulfonic acid
Also Known As: benzenesulfonic acid, 4-[1-[[[1-(2-chloro-4,6-dimethylphenyl)-4,5-dihydro-5-oxo-1h-pyrazol-3-yl]amino]carbonyl]propoxy]-2-pentadecyl-, Benzenesulfonic acid, 4-(1-(((1-(2-chloro-4,6-dimethylphenyl)-4,5-dihydro-5-oxo-1H-pyrazol-3-yl)amino)carbonyl)propoxy)-2-pentadecyl-, 4-((1-((1-(2-Chloro-4,6-dimethylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)amino)-1-oxobutan-2-yl)oxy)-2-pentadecylbenzenesulfonic acid, 4-[1-[[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]oxy-2-pentadecylbenzenesulfonic acid, 4-(1-{[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]carbamoyl}propoxy)-2-pentadecylbenzene-1-sulfonic acid
| Molecular Formula | C36H52ClN3O6S |
|---|---|
| Molecular Weight | 689.33 g/mol |
| LogP | 11.1 |
| Topological Polar Surface Area | 134.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 21 |
| Exact Mass | 689.32654 |
| Heavy Atoms | 47 |
| Complexity | 1100.0 |
Chemical Identifiers
| CAS Number | 63181-82-8 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCC1=C(C=CC(=C1)OC(CC)C(=O)NC2=NN(C(=O)C2)C3=C(C=C(C=C3Cl)C)C)S(=O)(=O)O |
| InChIKey | NTLDJLGEIMFHKZ-UHFFFAOYSA-N |
Product Overview
RefChem:564489 (CAS 63181-82-8), with molecular formula C36H52ClN3O6S and molecular weight 689.33 g/mol. IUPAC: 4-[1-[[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]oxy-2-pentadecylbenzenesulfonic acid.
Chemical Property Profile of RefChem:564489
Property Insights of RefChem:564489
The XLogP value of 11.1 indicates that RefChem:564489 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 134.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:564489. Following Lipinski's Rule of Five, RefChem:564489 has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:564489?
The CAS number of RefChem:564489 is 63181-82-8.
What is the molecular formula of RefChem:564489?
The molecular formula of RefChem:564489 is C36H52ClN3O6S.
What is the molecular weight of RefChem:564489?
The molecular weight of RefChem:564489 is 689.33 g/mol.
Where can I buy RefChem:564489?
You can request a quote for RefChem:564489 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:564489?
Yes, KEHONG BIO provides custom synthesis services for RefChem:564489 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.