Basic information
- Standard SMILES
O=C(O)c1ccc2ccccc2n1- InChIKey
LOAUVZALPPNFOQ-UHFFFAOYSA-N- Molecular formula
- C10H7NO2
- Average molar mass
- 173.17 g/mol
- Monoisotopic mass
- 173.04767846
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 acidMFCD00006752EINECS 202-218-3
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
- Density
- 1.2427 · 1.2427 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 14 g/l · 14g/l
- form
- Needle-Like Crystalline Powder
- pka
- 1.2 · 1.20±0.30(Predicted)
- color
- Light brown
- PH
- 3 · 3.0-3.5 (10g/l, H2O, 20℃)
- Water Solubility
- soluble
- Merck
- 14 · 14,8046
- BRN
- 126322 · 126322
- InChI
- 1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
- InChIKey
- LOAUVZALPPNFOQ-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc2ccccc2n1
- CAS DataBase Reference
- 93 · 93-10-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 90 NWT719R · P90NWT719R
- NIST Chemistry Reference
- 2 · 2-Quinolinecarboxylic acid(93-10-7)
- EPA Substance Registry System
- 2 · 2-Quinolinecarboxylic acid (93-10-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xi,T
- Risk Statements
- 36 · 36/37/38-23/24/25
- Safety Statements
- 26 · 26-36-37/39-45-36/37/39
- WGK Germany
- 3 · 3
- RTECS
- 9100000 · UZ9100000
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29334990 · 29334990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
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
- hazard_code
- Xi,T
- safety_code
- 26-36-37/39-45-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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
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Additional notes
DefinitionChEBI: A quinolinemonocarboxylic acid having the carboxy group at the 2-position.
Related reactions
114 records
Linked notes
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