CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Off-white or yellow powder; [Alfa Aesar MSDS] |
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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 |
SAFETY INFORMATION
Signal word | Warning |
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Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
COMPUTED DESCRIPTORS
Molecular Weight | 173.17 g/mol |
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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.