2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate
TL;DR: 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate (CAS 82387-27-7) is a chemical compound with molecular formula C22H22F3NO5S and molecular weight 469.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid
Also Known As: 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate, Piperidine, 1-methyl-4-(2-(trifluoromethyl)-11H-dibenz(b,f)(1,4)oxathiepin-11-yl)-, ethanedioate, hydrate (1:1:1), 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine; oxalic acid, Oxalic acid--1-methyl-4-[2-(trifluoromethyl)-11H-dibenzo[b,f][1,4]oxathiepin-11-yl]piperidine (1/1), RefChem:373198
| Molecular Formula | C22H22F3NO5S |
|---|---|
| Molecular Weight | 469.12 g/mol |
| LogP | 5.1419 |
| Topological Polar Surface Area | 87.07 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 469.11707 |
| Heavy Atoms | 32 |
| Complexity | 977.77185 |
Chemical Identifiers
| CAS Number | 82387-27-7 |
|---|---|
| SMILES | CN1CCC(CC1)C2C3=C(C=CC(=C3)C(F)(F)F)OC4=CC=CC=C4S2.C(=O)(C(=O)O)O |
Product Overview
2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate (CAS 82387-27-7), with molecular formula C22H22F3NO5S and molecular weight 469.12 g/mol. IUPAC: 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid.
Chemical Property Profile of 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate
Property Insights of 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate
The XLogP value of 5.1419 indicates that 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.07 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate. Following Lipinski's Rule of Five, 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate?
The CAS number of 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate is 82387-27-7.
What is the molecular formula of 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate?
The molecular formula of 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate is C22H22F3NO5S.
What is the molecular weight of 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate?
The molecular weight of 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate is 469.12 g/mol.
Where can I buy 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate?
You can request a quote for 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate?
Yes, KEHONG BIO provides custom synthesis services for 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.