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13593-94-7

13593-94-7 structural image
Product Name: 1,4-DIHYDRO-4-OXOQUINOLINE-2-CARBOXYLIC ACID
Formula: C10H7NO3
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Yellow solid; [Merck Index] Yellow needles; [Alfa Aesar MSDS]
Melting Point 280 °C
Solubility >28.4 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section 137 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Chemical Classes Other Uses -> Biochemical Research

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
Precautionary Statement Codes P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P362:Take off contaminated clothing and wash before reuse.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P332+P313:IF SKIN irritation occurs: Get medical advice/attention.
P337+P313:IF eye irritation persists: Get medical advice/attention.

COMPUTED DESCRIPTORS

Molecular Weight 189.17 g/mol
XLogP3 1.3
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 1
Exact Mass 189.042593085 g/mol
Monoisotopic Mass 189.042593085 g/mol
Topological Polar Surface Area 66.4 Ų
Heavy Atom Count 14
Formal Charge 0
Complexity 309
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

Kynurenic acid is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4. It has a role as a G-protein-coupled receptor agonist, a NMDA receptor antagonist, a nicotinic antagonist, a neuroprotective agent, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monohydroxyquinoline and a quinolinemonocarboxylic acid. It is a conjugate acid of a kynurenate.