3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate
TL;DR: 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate (CAS 142937-20-0) is a chemical compound with molecular formula C12H17ClN2S and molecular weight 256.0801 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-(4-isothiocyanatophenyl)ethyl-trimethylazanium chloride
Also Known As: Petapitc, 4-Isothiocyanato-N,N,N-trimethylbenzeneethanaminium chloride, 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate, 2-(4-isothiocyanatophenyl)ethyl-trimethylazanium chloride, 2-(4-isothiocyanatophenyl)ethyl-trimethylazanium;chloride
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H17ClN2S |
| Molecular Weight | 256.0801 g/mol |
| XLogP | -0.3264 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 256.0801 Da |
| Heavy Atoms | 16 |
| Complexity | 230.0 |
| SMILES | C[N+](C)(C)CCC1=CC=C(C=C1)N=C=S.[Cl-] |
| InChIKey | BCKZDNKRAWKLBB-UHFFFAOYSA-M |
Chemical Property Profile of 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate
Property Insights of 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate
The XLogP value of -0.3264 indicates that 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 44.5 Ų, 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate 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
What is the CAS number of 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate?
The CAS number of 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate is 142937-20-0.
What is the molecular formula of 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate?
The molecular formula of 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate is C12H17ClN2S.
What is the molecular weight of 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate?
The molecular weight of 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate is 256.0801 g/mol.
Where can I buy 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate?
You can request a quote for 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate?
Yes, CoreyChem provides custom synthesis services for 3-(4'-(Ethylene-N,N,N-trimethylamino)phenyl)-2-isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.