RefChem:333114
TL;DR: RefChem:333114 (CAS 60558-19-2) is a chemical compound with molecular formula C23H39ClN2O3 and molecular weight 426.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(azepan-1-ium-1-yl)ethyl N-(2-octoxyphenyl)carbamate chloride
Also Known As: Carbanilic acid, o-(octyloxy)-, 2-(hexahydro-1H-azepin-1-yl)ethyl ester, hydrochloride, 2-(azepan-1-ium-1-yl)ethyl N-(2-octoxyphenyl)carbamate chloride, o-(Octyloxy)carbanilic acid 2-(hexahydro-1H-azepin-1-yl)ethyl ester hydrochloride, RefChem:333114
| Molecular Formula | C23H39ClN2O3 |
|---|---|
| Molecular Weight | 426.26 g/mol |
| LogP | 1.44 |
| Topological Polar Surface Area | 52.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 13 |
| Exact Mass | 426.26492 |
| Heavy Atoms | 29 |
| Complexity | 397.0 |
Chemical Identifiers
| CAS Number | 60558-19-2 |
|---|---|
| SMILES | CCCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCCC2.[Cl-] |
| InChIKey | NGBABOYYNGBCDE-UHFFFAOYSA-N |
Product Overview
RefChem:333114 (CAS 60558-19-2), with molecular formula C23H39ClN2O3 and molecular weight 426.26 g/mol. IUPAC: 2-(azepan-1-ium-1-yl)ethyl N-(2-octoxyphenyl)carbamate chloride.
Chemical Property Profile of RefChem:333114
Property Insights of RefChem:333114
The XLogP value of 1.44 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:333114. With a topological polar surface area (TPSA) of 52.0 Ų, RefChem:333114 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:333114 has 2 hydrogen bond donor(s) and 4 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:333114?
The CAS number of RefChem:333114 is 60558-19-2.
What is the molecular formula of RefChem:333114?
The molecular formula of RefChem:333114 is C23H39ClN2O3.
What is the molecular weight of RefChem:333114?
The molecular weight of RefChem:333114 is 426.26 g/mol.
Where can I buy RefChem:333114?
You can request a quote for RefChem:333114 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:333114?
Yes, KEHONG BIO provides custom synthesis services for RefChem:333114 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.