Isometheptene Hydrochloride
TL;DR: Isometheptene Hydrochloride (CAS 6168-86-1) is a chemical compound with molecular formula C9H20ClN and molecular weight 177.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N,6-dimethylhept-5-en-2-amine;hydrochloride
Also Known As: Isometheptene hydrochloride, Isometheptene HCl, Octin, Isomethepdrine chloride, Octin hydrochloride
| Molecular Formula | C9H20ClN |
|---|---|
| Molecular Weight | 177.13 g/mol |
| LogP | 2.76 |
| Topological Polar Surface Area | 12.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 4 |
| Exact Mass | 177.12843 |
| Heavy Atoms | 11 |
| Complexity | 101.0 |
Chemical Identifiers
| CAS Number | 6168-86-1 |
|---|---|
| SMILES | CC(CCC=C(C)C)NC.Cl |
| InChIKey | AUERTJOCDMCUAL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isometheptene Hydrochloride (CAS 6168-86-1), with molecular formula C9H20ClN and molecular weight 177.13 g/mol. IUPAC: N,6-dimethylhept-5-en-2-amine;hydrochloride.
Chemical Property Profile of Isometheptene Hydrochloride
Property Insights of Isometheptene Hydrochloride
The XLogP value of 2.76 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isometheptene Hydrochloride. With a topological polar surface area (TPSA) of 12.0 Ų, Isometheptene Hydrochloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isometheptene Hydrochloride has 2 hydrogen bond donor(s) and 1 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 Isometheptene Hydrochloride?
The CAS number of Isometheptene Hydrochloride is 6168-86-1.
What is the molecular formula of Isometheptene Hydrochloride?
The molecular formula of Isometheptene Hydrochloride is C9H20ClN.
What is the molecular weight of Isometheptene Hydrochloride?
The molecular weight of Isometheptene Hydrochloride is 177.13 g/mol.
Where can I buy Isometheptene Hydrochloride?
You can request a quote for Isometheptene Hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isometheptene Hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Isometheptene Hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.