3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid
TL;DR: 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid (CAS 500198-66-3) is a chemical compound with molecular formula C16H12N2O3 and molecular weight 280.08478 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-[(1-oxo-2H-isoquinolin-3-yl)amino]benzoic acid
Also Known As: 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid, 3-[(1-oxo-2H-isoquinolin-3-yl)amino]benzoic Acid, AF-399/41340425, 3-[(1-oxo-1,2-dihydro-3-isoquinolinyl)amino]benzoic acid, G74780
Technical Specifications
| Molecular Formula | C16H12N2O3 |
| Molecular Weight | 280.08478 g/mol |
| XLogP | 2.6 |
| Topological Polar Surface Area (TPSA) | 78.4 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 280.08478 Da |
| Heavy Atoms | 21 |
| Complexity | 460.0 |
| SMILES | C1=CC=C2C(=C1)C=C(NC2=O)NC3=CC=CC(=C3)C(=O)O |
| InChIKey | OYZKLRATOFJTQM-UHFFFAOYSA-N |
Chemical Property Profile of 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid
Property Insights of 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid. The TPSA of 78.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid. Following Lipinski's Rule of Five, 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid has 3 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid?
The CAS number of 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid is 500198-66-3.
What is the molecular formula of 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid?
The molecular formula of 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid is C16H12N2O3.
What is the molecular weight of 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid?
The molecular weight of 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid is 280.08478 g/mol.
Where can I buy 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid?
You can request a quote for 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid?
Yes, CoreyChem provides custom synthesis services for 3-((1-Oxo-1,2-dihydroisoquinolin-3-yl)amino)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.