ChemDiv1_000099
TL;DR: ChemDiv1_000099 (CAS 6067-36-3) is a chemical compound with molecular formula C31H32N6O4S and molecular weight 584.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]benzo[de]isoquinoline-1,3-dione
Also Known As: ChemDiv1_000099, MixCom6_001396, BIM-0031115.P001, F0741-0005, 2-(3-(5-((2-(4-(2-hydroxyethyl)piperazin-1-yl)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
| Molecular Formula | C31H32N6O4S |
|---|---|
| Molecular Weight | 584.22 g/mol |
| LogP | 2.8779 |
| Topological Polar Surface Area | 111.87 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Exact Mass | 584.2206 |
| Heavy Atoms | 42 |
| Complexity | 1565.7302 |
Chemical Identifiers
| CAS Number | 6067-36-3 |
|---|---|
| SMILES | C1CN(CCN1CCO)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)CCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O |
Product Overview
ChemDiv1_000099 (CAS 6067-36-3), with molecular formula C31H32N6O4S and molecular weight 584.22 g/mol. IUPAC: 2-[3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]benzo[de]isoquinoline-1,3-dione.
Chemical Property Profile of ChemDiv1_000099
Property Insights of ChemDiv1_000099
The XLogP value of 2.8779 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv1_000099. The TPSA of 111.87 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_000099. Following Lipinski's Rule of Five, ChemDiv1_000099 has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_000099?
The CAS number of ChemDiv1_000099 is 6067-36-3.
What is the molecular formula of ChemDiv1_000099?
The molecular formula of ChemDiv1_000099 is C31H32N6O4S.
What is the molecular weight of ChemDiv1_000099?
The molecular weight of ChemDiv1_000099 is 584.22 g/mol.
Where can I buy ChemDiv1_000099?
You can request a quote for ChemDiv1_000099 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_000099?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_000099 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.