(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate
TL;DR: (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate (CAS 184375-99-3) is a chemical compound with molecular formula C13H15NO3 and molecular weight 233.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate
Also Known As: 4-Acetoxy-3,3-dimethyl-3,4-dihydroisoquinoline N-oxide, 3,4-Dihydro-3,3-dimethyl-4-isoquinolinol acetate (ester) 2-oxide, 4-Acetoxy-3,4-dihydro-3,3-dimethylisoquinoline 2-oxide, (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate, 4-Isoquinolinol, 3,4-dihydro-3,3-dimethyl-, acetate (ester), 2-oxide
| Molecular Formula | C13H15NO3 |
|---|---|
| Molecular Weight | 233.11 g/mol |
| LogP | 2.0122 |
| Topological Polar Surface Area | 52.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 233.1052 |
| Heavy Atoms | 17 |
| Complexity | 491.19287 |
Chemical Identifiers
| CAS Number | 184375-99-3 |
|---|---|
| SMILES | CC(=O)OC1C2=CC=CC=C2C=[N+](C1(C)C)[O-] |
Product Overview
(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate (CAS 184375-99-3), with molecular formula C13H15NO3 and molecular weight 233.11 g/mol. IUPAC: (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate.
Chemical Property Profile of (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate
Property Insights of (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate
The XLogP value of 2.0122 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate. With a topological polar surface area (TPSA) of 52.37 Ų, (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate has 0 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 (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate?
The CAS number of (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate is 184375-99-3.
What is the molecular formula of (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate?
The molecular formula of (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate is C13H15NO3.
What is the molecular weight of (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate?
The molecular weight of (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate is 233.11 g/mol.
Where can I buy (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate?
You can request a quote for (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate?
Yes, KEHONG BIO provides custom synthesis services for (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.