RefChem:95809
TL;DR: RefChem:95809 (CAS 27564-02-9) is a chemical compound with molecular formula C23H25Cl2N3 and molecular weight 413.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N-methylanilino]propanenitrile chloride
Also Known As: 3H-Indolium, 5-chloro-2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, chloride, 1,3,3-Trimethyl-5-chloro-2-(2-(4-(N-methyl-N-beta-cyanoethylamino)phenyl)vinyl)indolium chloride, 3H-Indolium, 5-chloro-2-(2-(4-((2-cyanoethyl)methylamino)phenyl)ethenyl)-1,3,3-trimethyl-, chloride, 3H-Indolium, 5-chloro-2-(2-(4-((2-cyanoethyl)methylamino)phenyl)ethenyl)-1,3,3-trimethyl-, chloride (1:1), 3H-Indolium, 5-chloro-2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, chloride (1:1)
| Molecular Formula | C23H25Cl2N3 |
|---|---|
| Molecular Weight | 413.14 g/mol |
| LogP | 2.41 |
| Topological Polar Surface Area | 30.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 413.14255 |
| Heavy Atoms | 28 |
| Complexity | 633.0 |
Chemical Identifiers
| CAS Number | 27564-02-9 |
|---|---|
| SMILES | CC1(C2=C(C=CC(=C2)Cl)[N+](=C1C=CC3=CC=C(C=C3)N(C)CCC#N)C)C.[Cl-] |
| InChIKey | RJGCNXIGYJWDRB-UHFFFAOYSA-M |
Product Overview
RefChem:95809 (CAS 27564-02-9), with molecular formula C23H25Cl2N3 and molecular weight 413.14 g/mol. IUPAC: 3-[4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N-methylanilino]propanenitrile chloride.
Chemical Property Profile of RefChem:95809
Property Insights of RefChem:95809
The XLogP value of 2.41 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:95809. With a topological polar surface area (TPSA) of 30.0 Ų, RefChem:95809 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:95809 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:95809?
The CAS number of RefChem:95809 is 27564-02-9.
What is the molecular formula of RefChem:95809?
The molecular formula of RefChem:95809 is C23H25Cl2N3.
What is the molecular weight of RefChem:95809?
The molecular weight of RefChem:95809 is 413.14 g/mol.
Where can I buy RefChem:95809?
You can request a quote for RefChem:95809 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:95809?
Yes, KEHONG BIO provides custom synthesis services for RefChem:95809 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.