RefChem:95781
TL;DR: RefChem:95781 (CAS 31612-53-0) is a chemical compound with molecular formula C22H24ClN3 and molecular weight 365.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,3-trimethyl-2-[2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride
Also Known As: 2,3,4,5-Tetrabrom-1,5-diphenyl-pentan-1-on, 2-[2- vinyl]-1,3,3-trimethyl-3H-indoliumchloride, 3H-Indolium, 2-[2-(4,5-dihydro-3-phenyl-1H-pyrazol-1-yl)ethenyl]-1,3,3-trimethyl-, chloride, 3H-Indolium, 2-[2-(4,5-dihydro-3-phenyl-1H-pyrazol-1-yl)ethenyl]-1,3,3-trimethyl-, chloride (1:1), 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium,chloride
| Molecular Formula | C22H24ClN3 |
|---|---|
| Molecular Weight | 365.17 g/mol |
| LogP | 1.3203 |
| Topological Polar Surface Area | 18.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 365.16586 |
| Heavy Atoms | 26 |
| Complexity | 592.0 |
Chemical Identifiers
| CAS Number | 31612-53-0 |
|---|---|
| SMILES | CC1(C2=CC=CC=C2[N+](=C1C=CN3CCC(=N3)C4=CC=CC=C4)C)C.[Cl-] |
| InChIKey | LREPJTVZWHYTSV-UHFFFAOYSA-M |
Product Overview
RefChem:95781 (CAS 31612-53-0), with molecular formula C22H24ClN3 and molecular weight 365.17 g/mol. IUPAC: 1,3,3-trimethyl-2-[2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride.
Chemical Property Profile of RefChem:95781
Property Insights of RefChem:95781
The XLogP value of 1.3203 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:95781. With a topological polar surface area (TPSA) of 18.6 Ų, RefChem:95781 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:95781 has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:95781?
The CAS number of RefChem:95781 is 31612-53-0.
What is the molecular formula of RefChem:95781?
The molecular formula of RefChem:95781 is C22H24ClN3.
What is the molecular weight of RefChem:95781?
The molecular weight of RefChem:95781 is 365.17 g/mol.
Where can I buy RefChem:95781?
You can request a quote for RefChem:95781 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:95781?
Yes, KEHONG BIO provides custom synthesis services for RefChem:95781 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.