3D Mol Similar

Quinolinic acid

: Iupac Name：pyridine-2,3-dicarboxylic acid; CAS No.: 89-00-9; Molecular Weight：167.12; Modify Date.: 2022-11-06 21:38; Introduction: Quinolinic acid is an endogenous N-methyl-D-aspartate receptor agonist synthesized from L-tryptophan via the kynurenine pathway and thereby has the potential of mediating N-methyl-D-aspartate neuronal damage and dysfunction. View more+

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1. Names and Identifiers

: 1.1 Name; Quinolinic acid; 1.2 Synonyms; 2,3-pyridine dicarbo 2,3-Pyridinedicarboxylic 2,3-PYRIDINEDICARBOXYLIC ACID 2,3-PYRIDINEDICARBOXYLIC ACID (QUINOLINIC ACID) AKOS BBS-00003814 EINECS 201-874-8 MFCD00006295 Pyridin-2,3-dicarbonsaeure Pyridine-2,3-dicarboxylic acid T6NJ BVQ CVQ UNII-F6F0HK1URN; View all

1.3 CAS No.: 89-00-9

1.4 CID: 1066

1.5 EINECS(EC#): 201-874-8

1.6 Molecular Formula: C7H5NO4 (isomer)

1.7 Inchi: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

1.8 InChIkey: GJAWHXHKYYXBSV-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=C(N=C1)C(=O)O)C(=O)O

1.10 Isomers Smiles: C1=CC(=C(N=C1)C(=O)O)C(=O)O

2. Properties

2.1 Density: 1.551

2.1 Melting point: 188-190℃

2.1 Boiling point: 425 °C at 760 mmHg

2.1 Refractive index: 1.6280 (estimate)

2.1 Flash Point: 210.9 °C

2.1 Precise Quality: 167.02200

2.1 PSA: 87.49000

2.1 logP: 0.47800

2.1 Solubility: 10g/l

2.2 Appearance: White solid.

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: White powder;Light yellow powder

2.5 Color/Form: Crystals
Monoclinic crystals from water

2.6 Odor: Odorless

2.7 Physical: Solid

2.8 pKa: 2.43(at 25℃)

2.9 Water Solubility: 0.55 g/100 mL

2.10 Spectral Properties: UV: 11493 (Sadtler Research Laboratories spectral collection)
IR: 8439 (Sadtler Research Laboratories IR grating collection)
1H NMR: 6824 (Sadtler Research Laboratories spectral collection)
MASS: 42456 (NIST/EPA/MSDC Mass Spectral database, 1990 version)

2.11 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.12 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 82 companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (26.83%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (78.05%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (97.56%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.56%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501; View all

3.2 Methods of Manufacturing: Preparation: S. Hoogewerff, W. A. van Dorp, Ber. 12, 747 (1879); W. Koenigs, ibid. 983; O. fischer, E. Renouf, ibid. 17, 755 (1884); E. Sucharda, ibid. 58B, 1727(1925); v. Yu. Stiks, S. A. Bulgach, ibid. 65B, 11 (1932); A.F. Lindenstruth, C.A. VanderWerf, J. Am. Chem. Soc. 71, 3020 (1949).

3.3 Usage: Inhibits glucose synthesis

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 Octanol/Water Partition Coefficient: log Kow = -0.12 (est)

4.2 Hazard Class: IRRITANT

4.2 Hazard Declaration: H319-H335

4.2 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

4.3 RIDADR: OTH

4.3 Safety Profile: A poison by skin contact. Moderately toxic by ingestion. Experimental reproductive effects. A mdd skinn irritant. When heated to decomposition it emits toxic vapors of NOx. Quinolinic acid Preparation Products And Raw materials Preparation Products

4.4 Caution Statement: P305 + P351 + P338

4.4 WGK Germany: 3

4.4 RTECS: US7967250

4.4 Report: Reported in EPA TSCA Inventory.

4.5 Safety: A poison by skin contact. Moderately toxic by ingestion. Experimental reproductive effects. A mild skinn irritant. When heated to decomposition it emits toxic vapors of NO_x.
Hazard Symbols:?Xi
Risk Codes: R36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Description: S24/25
S24/25:Avoid contact with skin and eyes.

4.6 Specification: ? Quinolinic acid , with CAS number of 89-00-9, can be called pyridine-2,3-carboxylate ; 2,3-Pyridinedicarboxylic acid, copper(2+) salt (1:1) ; 2,3-pyridinedicarboxylic acid ; Quinolinate ; 2,3-pyridinedicarboxylate ; 2, 3-Pyridinedicarboxylic acid ; pyridine-2,3-dicarboxylate; strontium(+2) cation ; 2,3-Pyridinedicarboxylic acid, strontium salt ; pyridine-2,3-dicarboxylic acid ; Pyridine-2,3-DicarboxylicI acid 99% ; 2,3-pyridine dicarboxylic acid ; Quinolinic Acid 99% .

4.7 Toxicity

1.	???	skn-rbt 500?mg/24H MLD	???	NTIS** ?? National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) OTS0540157 .
2.	???	orl-rat LD50:>500?mg/kg	???	NTIS** ?? National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) OTS0540157 .
3.	???	skn-rbt LD50:>200?mg/kg	???	NTIS** ?? National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) OTS0540157 .

View all

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

ESR : UV IRRAD. OF NA SALT IN H2O RICH MIXED SOLV.

13C NMR : Predict

1H NMR : 400 MHz in DMSO-d6

1H NMR : Predict

IR : KBr disc

Mass

7. Synthesis Route

89-00-9Total: 15 Synthesis Route

91-63-4 85 Suppliers

59-67-6 658 Suppliers

98-98-6 374 Suppliers

93-10-7 124 Suppliers

89-00-9 298 Suppliers

17999-86-9

65-85-0 915 Suppliers

Literatures:
J. Appl. Chem. USSR (Engl. Transl.), , vol. 54, # 1 p. 120 - 124,104 - 107
Yield: ~2%

548-93-6 36 Suppliers

59-67-6 658 Suppliers

89-00-9 298 Suppliers

Literatures:
Comparative Biochemistry, Bd. 4 S. 306
Yield: null

148-24-3 486 Suppliers

89-00-9 298 Suppliers

16830-25-4

Literatures:
Journal of the Indian Chemical Society, , vol. 71, # 2 p. 75 - 80
Yield: ~53%

View all

8. Precursor and Product

precursor:

1084-32-8

5852-78-8

186268-25-7

7732-18-5

86-59-9

91-63-4

115581-09-4

98-98-6

548-93-6

3062-37-1

124-38-9

3062-36-0

53971-60-1

89942-59-6

148-24-3

91533-15-2

View all

product :

40107-93-5

4430-77-7

18184-75-3

4663-94-9

45754-12-9

13472-80-5

2398-81-4

605-38-9

4664-00-0

498-95-3

36052-27-4

614-18-6

1462-86-8

23590-00-3

3562-75-2

2050-22-8

38557-80-1

154029-44-4

625-92-3

6789-51-1

24195-02-6

415682-13-2

89663-08-1

699-98-9

18970-62-2

View all

9. Other Information

9.0 Merck: 14,8073

9.1 BRN: 137110

9.2 Chemical Properties: White powder;Light yellow powder

9.3 Uses: Inhibits glucose synthesis

9.4 Uses: An inhibitor of glucose synthesis.

9.5 Uses: A matabolite of tryptophan and a putative NMDA receptor agonist.

9.6 Synthesis Reference(s): Journal of the American Chemical Society, 71, p. 3020, 1949 DOI: 10.1021/ja01177a021

9.7 Hazard: A poison by skin contact. Moderately toxic by ingestion. A mild skin irritant.

9.8 Industrial uses: The use of quinolinic acid during flotation of hematite results in the adsorption of quinoline on hematite, allowing amine to selectively adsorb onto the hematite surface.

9.9 Biological Activity: Endogenous NMDA agonist and transmitter candidate. May distinguish between NMDA receptor subtypes.

9.10 Safety Profile: A poison by skin contact. Moderately toxic by ingestion. Experimental reproductive effects. A mdd skinn irritant. When heated to decomposition it emits toxic vapors of NOx.

9.11 Usage: Quinolinic acid is an endogenous NMDA agonist. Quinolinic acid is a metabolite of tryptophan that acts as a putative NMDA receptor agonist. Quinolinic acid is an ?excitotoxic? metabolite and an agonist of N-methyl-D-aspartate receptors. properties of KYNA raise the possibility of a functional link between KYNA and QUIN in the brain which may be of relevance for an understanding of human neurodegenerative disorders. Quinolinic acid is a potent endogenous excitant at amino acid receptors in CNS.

10. Computational chemical data

Molecular Weight: 167.12g/mol
Molecular Formula: C₇H₅NO₄
Compound Is Canonicalized: True
XLogP3-AA: 0.2
Exact Mass: 167.02185764
Monoisotopic Mass: 167.02185764
Complexity: 204
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 87.5
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAADAjBngQ8iJIIEgCoAzT3TASCgCA3AiAI2CG4bNgKJvrAlbGEcYhmwAHY2cfbWQIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

Can Quinolinic Acid Help Treat Depression? Feb 16 2023
Depression is one of the most challenging psychological disorders to overcome. Every year, numerous individuals succumb to depression and its devastating consequences. Consequently, the treatment of d..
What is Quinolinic Acid? Nov 02 2022
Although our lives are filled with chemicals, these chemicals are usually only part of a product and do not come into direct contact with us. As a result, we often have little knowledge about them. Fo..
Can Quinolinic Acid be Used as an Organic Synthesis Reagent? Jul 14 2022
Quinolinic acid is a chemical substance that many people are unfamiliar with. It has the ability to inhibit glucose synthesis. Glucose, also known as dextrose, is commonly used as an injectable nutrie..

12. Recommended Suppliers

Global294SuppliersView all >>

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Factory supply Quinolinic acid CAS 89-00-9 with high purity

Purity:99%Packing: 200kg/bag FOB
Price: 40 USD/kilogram
Time: 2023/09/21

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99.5% Quinolinic acid EINECS 201-874-8