CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Off-white or yellow powder; [Alfa Aesar MSDS] |
|---|---|
| Melting Point | 156 °C |
| Solubility | 14000 mg/L (at 25 °C) |
| Collision Cross Section | 132 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)] |
| Chemical Classes | Nitrogen Compounds -> Quinolines |
COMPUTED DESCRIPTORS
| Molecular Weight | 173.17 g/mol |
|---|---|
| XLogP3 | 1.6 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 173.047678466 g/mol |
| Monoisotopic Mass | 173.047678466 g/mol |
| Topological Polar Surface Area | 50.2 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 205 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Quinaldic acid is a quinolinemonocarboxylic acid having the carboxy group at the 2-position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a quinaldate.