Isothebaine
TL;DR: Isothebaine (CAS 568-21-8) is a chemical compound with molecular formula C19H21NO3 and molecular weight 311.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Also Known As: Isothebaine, (+)-Isothebaine, 2,11-Dimethoxy-1-hydroxyaporphine, 1-Hydroxy-2,11-dimethoxyaporphine, ISOTHEBAINE [MI]
| Molecular Formula | C19H21NO3 |
|---|---|
| Molecular Weight | 311.15 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 41.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 311.15213 |
| Heavy Atoms | 23 |
| Complexity | 431.0 |
Chemical Identifiers
| CAS Number | 568-21-8 |
|---|---|
| SMILES | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC |
| InChIKey | RQCOQZNIQLKGTN-ZDUSSCGKSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isothebaine (CAS 568-21-8), with molecular formula C19H21NO3 and molecular weight 311.15 g/mol. IUPAC: (6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol.
Chemical Property Profile of Isothebaine
Property Insights of Isothebaine
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isothebaine. With a topological polar surface area (TPSA) of 41.9 Ų, Isothebaine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isothebaine has 1 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 Isothebaine?
The CAS number of Isothebaine is 568-21-8.
What is the molecular formula of Isothebaine?
The molecular formula of Isothebaine is C19H21NO3.
What is the molecular weight of Isothebaine?
The molecular weight of Isothebaine is 311.15 g/mol.
Where can I buy Isothebaine?
You can request a quote for Isothebaine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isothebaine?
Yes, KEHONG BIO provides custom synthesis services for Isothebaine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.