Quinaldic Acid
Basic information
- CAS
93-10-7- Standard SMILES
O=C(O)c1ccc2ccccc2n1- InChIKey
LOAUVZALPPNFOQ-UHFFFAOYSA-N- Molecular formula
- C10H7NO2
- Average molar mass
- 173.17 g/mol
- Monoisotopic mass
- 173.04767847
Overview
Quinaldic acid is a quinolinemonocarboxylic acid having the carboxy group at the 2-position. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate acid of a quinaldate.
Names & identifiers
- Preferred name
- Quinaldic Acid
- IUPAC
- quinoline-2-carboxylic acid
- English name
- Quinaldic acid
- Molecular formula
- C10H7NO2
- Molecular weight
- 173.17
Names & synonyms
Quinoline-2-carboxylic acidQUINALDIC ACID93-10-72-Quinolinecarboxylic acidQuinaldinic acid2-CarboxyquinolineNSC-4882P90NWT719RCHEBI:18386DTXSID6059079RefChem:871916DTXCID7048829
Show more names
QNDQuinaldateQuinaldic acid, 99% 10GRQuinaldin acidine-2-carboxyLQuinadinic acid
202-218-32-Quinolinecarboxylate2-Quinolinylcarboxylic acidQuinolinecarboxylic acid1199266-78-82-Quinoline carboxylic acidMFCD000067522-Quinolinylcarboxylate
Database identifiers
- CAS
93-10-7- PubChem CID
- 7124
- DTXSID
DTXSID6059079- ChEMBL
CHEMBL1160559- ChEBI
CHEBI:18386- UNII
- P90NWT719R
- EC Number
- 202-218-3
- Nikkaji
- J4.668J、J605.457I
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Quinolines
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesCrystal structure
Solubility14.0 mg/mL
Melting Point156 °C
Physical Description
Off-white or yellow powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section
132 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
132.3 Ų [M+H]+
Physicochemical properties
- Melting point
- 156 · 156-158 °C (lit.)
- Boiling point
- 247 · 247-250
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Quinolinecarboxylic acid
Quinaldic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UZ9100000
- hs_code
- 29334990
- risk_code
- 36/37/38-23/24/25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
Chemistry & industry
Uses & manufacturing
UsesForms insoluble salts with copper, zinc, and uranium--used in assays of these metals; [Merck Index]
General Manufacturing Information2-Quinolinecarboxylic acid: ACTIVE
Applications
UsesFor the determination of copper, zinc and uranium with which it forms insoluble salts.
Uses2-Quinolinecarboxylic acid can be found in the studying of ligands for the purpose of copper-catalyzed Ullmann reactions with aryl ethers and aryl iodides.
General DescriptionQuinaldic acid is also referred as quinoline-2-carboxylic acid. Microwave-assisted preparation of substituted anilides of quinaldic acid has been reported. It inhibits the oxidation of pyruvate, α-ketoglutarate, glutamate and citrate in rat liver mitochondria. Quinaldic acid is a metabolite of tryptophan degradation and inhibits the gluconeogenesis in perfused livers.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
114 records
Compound notes
Loading…