RefChem:227836
TL;DR: RefChem:227836 (CAS 96401-71-7) is a chemical compound with molecular formula C18H26ClNO2 and molecular weight 323.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one chloride
Also Known As: 1-Benzoxepin-5(2H)-one, 3,4-dihydro-7-methyl-4-((4-methylpiperidino)methyl)-, hydrochloride, 3,4-Dihydro-7-methyl-4-((4-methylpiperidino)methyl)-1-benzoxepin-5(2H)-one hydrochloride, 7-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one chloride, RefChem:227836
| Molecular Formula | C18H26ClNO2 |
|---|---|
| Molecular Weight | 323.17 g/mol |
| LogP | -1.1 |
| Topological Polar Surface Area | 30.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 323.1652 |
| Heavy Atoms | 22 |
| Complexity | 362.0 |
Chemical Identifiers
| CAS Number | 96401-71-7 |
|---|---|
| SMILES | CC1CC[NH+](CC1)CC2CCOC3=C(C2=O)C=C(C=C3)C.[Cl-] |
| InChIKey | LTIWXPRHTRKWDF-UHFFFAOYSA-N |
Product Overview
RefChem:227836 (CAS 96401-71-7), with molecular formula C18H26ClNO2 and molecular weight 323.17 g/mol. IUPAC: 7-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one chloride.
Chemical Property Profile of RefChem:227836
Property Insights of RefChem:227836
The XLogP value of -1.1 indicates that RefChem:227836 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 30.7 Ų, RefChem:227836 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:227836 has 1 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:227836?
The CAS number of RefChem:227836 is 96401-71-7.
What is the molecular formula of RefChem:227836?
The molecular formula of RefChem:227836 is C18H26ClNO2.
What is the molecular weight of RefChem:227836?
The molecular weight of RefChem:227836 is 323.17 g/mol.
Where can I buy RefChem:227836?
You can request a quote for RefChem:227836 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:227836?
Yes, KEHONG BIO provides custom synthesis services for RefChem:227836 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.