CAS RN: 1251919-70-6
Potassium 2-(quinolin-2-yl)acetate
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1251919-70-6
- Purity/Analytical Methods: >99.0%
1251919-70-6 / potassium 2-quinolin-2-ylacetate
Basic Information
CAS
1251919-70-6
Multi CAS
No
Molecular Formula
C11H8KNO2
Molecular Weight
225.280000
Exact Mass
225.019210
SMILES
C1=CC=C2C(=C1)C=CC(=N2)CC(=O)[O-].[K+]
InChI
InChI=1S/C11H9NO2.K/c13-11(14)7-9-6-5-8-3-1-2-4-10(8)12-9;/h1-6H,7H2,(H,13,14);/q;+1/p-1
InChIKey
MBOPKSIECBTNLZ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
50.45
TPSA
53.02
LogP / Solubility
WLOGP
-2.47
MLOGP
-2.17
XLogP3
-2.47
Consensus LogP
-2.37
Log S (ESOL)
-0.04
Class (ESOL)
Very soluble
Log S (Ali)
0.38
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.68
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)
-5.85
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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