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CAS 2439-02-3 Kynurenic acid sodium salt molecular structure lightbox
CAS RN: 2439-02-3

Kynurenic acid sodium salt

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250112 100mg / 250mg Confirm by inquiry Shanghai Inquiry
Batchno.20250211 1g Out of stock Inquiry
Batchno.20250506 250mg Out of stock Inquiry
  • Product code: starshine_CAS2439-02-3
  • Purity/Analytical Methods: >99.0%
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2439-02-3 / sodium 4-oxo-1H-quinoline-2-carboxylate

Standard CAS: 2439-02-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2439-02-3
Multi CAS
No
Molecular Formula
C10H6NNaO3
Molecular Weight
211.150000
Exact Mass
211.024537
SMILES
C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)[O-].[Na+]
InChI
InChI=1S/C10H7NO3.Na/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9;/h1-5H,(H,11,12)(H,13,14);/q;+1/p-1
InChIKey
RCAZGXKUQDXSSK-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.9
TPSA
72.99

LogP / Solubility

WLOGP
-3.1
MLOGP
-2.73
XLogP3
-3.1
Consensus LogP
-2.98
Log S (ESOL)
0.38
Class (ESOL)
Highly soluble
Log S (Ali)
0.95
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.42
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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