Desmethyldoxepin hydrochloride, (E)-
TL;DR: Desmethyldoxepin hydrochloride, (E)- (CAS 4504-96-5) is a chemical compound with molecular formula C18H20ClNO and molecular weight 301.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride
Also Known As: Nordoxepin hydrochloride, Nordoxepin (hydrochloride), Desmethyldoxepin hydrochloride, (E)-, Doxepin related compound C, N-Desmethyldoxepin HCl
| Molecular Formula | C18H20ClNO |
|---|---|
| Molecular Weight | 301.12 g/mol |
| LogP | 4.042 |
| Topological Polar Surface Area | 21.26 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 301.12335 |
| Heavy Atoms | 21 |
| Complexity | 587.12036 |
Chemical Identifiers
| CAS Number | 4504-96-5 |
|---|---|
| SMILES | CNCC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31.Cl |
Product Overview
Desmethyldoxepin hydrochloride, (E)- (CAS 4504-96-5), with molecular formula C18H20ClNO and molecular weight 301.12 g/mol. IUPAC: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride.
Chemical Property Profile of Desmethyldoxepin hydrochloride, (E)-
Property Insights of Desmethyldoxepin hydrochloride, (E)-
The XLogP value of 4.042 indicates that Desmethyldoxepin hydrochloride, (E)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 21.26 Ų, Desmethyldoxepin hydrochloride, (E)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Desmethyldoxepin hydrochloride, (E)- has 1 hydrogen bond donor(s) and 2 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 Desmethyldoxepin hydrochloride, (E)-?
The CAS number of Desmethyldoxepin hydrochloride, (E)- is 4504-96-5.
What is the molecular formula of Desmethyldoxepin hydrochloride, (E)-?
The molecular formula of Desmethyldoxepin hydrochloride, (E)- is C18H20ClNO.
What is the molecular weight of Desmethyldoxepin hydrochloride, (E)-?
The molecular weight of Desmethyldoxepin hydrochloride, (E)- is 301.12 g/mol.
Where can I buy Desmethyldoxepin hydrochloride, (E)-?
You can request a quote for Desmethyldoxepin hydrochloride, (E)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Desmethyldoxepin hydrochloride, (E)-?
Yes, KEHONG BIO provides custom synthesis services for Desmethyldoxepin hydrochloride, (E)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.