RefChem:333112
TL;DR: RefChem:333112 (CAS 68931-15-7) is a chemical compound with molecular formula C25H43ClN2O3 and molecular weight 454.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(azepan-1-ium-1-yl)propyl N-(2-nonoxyphenyl)carbamate chloride
Also Known As: Carbanilic acid, o-(nonyloxy)-, 3-(hexahydro-1H-azepin-1-yl)propyl ester, hydrochloride, Carbamic acid, (2-(nonlyoxy)phenyl)-, 3-(hexahydro-1H-azepin-1-yl)propyl ester hydrochloride, o-(Nonyloxy)carbanilic acid 3-(hexahydro-1H-azepin-1-yl)propyl ester hydrochloride, 3-(azepan-1-ium-1-yl)propyl N-(2-nonoxyphenyl)carbamate chloride
| Molecular Formula | C25H43ClN2O3 |
|---|---|
| Molecular Weight | 454.30 g/mol |
| LogP | 2.22 |
| Topological Polar Surface Area | 52.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 15 |
| Exact Mass | 454.29623 |
| Heavy Atoms | 31 |
| Complexity | 425.0 |
Chemical Identifiers
| CAS Number | 68931-15-7 |
|---|---|
| SMILES | CCCCCCCCCOC1=CC=CC=C1NC(=O)OCCC[NH+]2CCCCCC2.[Cl-] |
| InChIKey | XDZMUJLHDJZGQV-UHFFFAOYSA-N |
Product Overview
RefChem:333112 (CAS 68931-15-7), with molecular formula C25H43ClN2O3 and molecular weight 454.30 g/mol. IUPAC: 3-(azepan-1-ium-1-yl)propyl N-(2-nonoxyphenyl)carbamate chloride.
Chemical Property Profile of RefChem:333112
Property Insights of RefChem:333112
The XLogP value of 2.22 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:333112. With a topological polar surface area (TPSA) of 52.0 Ų, RefChem:333112 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:333112 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:333112?
The CAS number of RefChem:333112 is 68931-15-7.
What is the molecular formula of RefChem:333112?
The molecular formula of RefChem:333112 is C25H43ClN2O3.
What is the molecular weight of RefChem:333112?
The molecular weight of RefChem:333112 is 454.30 g/mol.
Where can I buy RefChem:333112?
You can request a quote for RefChem:333112 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:333112?
Yes, KEHONG BIO provides custom synthesis services for RefChem:333112 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.