1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid
TL;DR: 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid (CAS 685523-91-5) is a chemical compound with molecular formula C18H14N2O7 and molecular weight 370.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
Also Known As: 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid, 2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid, 2-methyl-3-(6-nitrobenzo[1,3]dioxol-5-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic Acid, 2-Methyl-3-(6-nitro-2H-1,3-benzodioxol-5-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
| Molecular Formula | C18H14N2O7 |
|---|---|
| Molecular Weight | 370.08 g/mol |
| LogP | 2.3186 |
| Topological Polar Surface Area | 119.21 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 370.0801 |
| Heavy Atoms | 27 |
| Complexity | 987.6706 |
Chemical Identifiers
| CAS Number | 685523-91-5 |
|---|---|
| SMILES | CN1C(C(C2=CC=CC=C2C1=O)C(=O)O)C3=CC4=C(C=C3[N+](=O)[O-])OCO4 |
Product Overview
1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid (CAS 685523-91-5), with molecular formula C18H14N2O7 and molecular weight 370.08 g/mol. IUPAC: 2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
Chemical Property Profile of 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid
Property Insights of 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid
The XLogP value of 2.3186 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid. The TPSA of 119.21 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid. Following Lipinski's Rule of Five, 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid has 1 hydrogen bond donor(s) and 6 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 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid?
The CAS number of 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid is 685523-91-5.
What is the molecular formula of 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid?
The molecular formula of 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid is C18H14N2O7.
What is the molecular weight of 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid?
The molecular weight of 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid is 370.08 g/mol.
Where can I buy 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid?
You can request a quote for 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 1,2,3,4-Tetrahydro-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxo-4-isoquinolinecarboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.