CAS RN: 948289-98-3
6-ETHYLQUINOLINE-3-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: LINE888076
948289-98-3 / 6-ethylquinoline-3-carboxylic acid
Basic Information
CAS
948289-98-3
Multi CAS
No
Molecular Formula
C12H11NO2
Molecular Weight
201.220000
Exact Mass
201.078979
InChI
InChI=1S/C12H11NO2/c1-2-8-3-4-11-9(5-8)6-10(7-13-11)12(14)15/h3-7H,2H2,1H3,(H,14,15)
InChIKey
FKFYNCQFWITRCL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.08
TPSA
50.19
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
2.5
Consensus LogP
2.4
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
2-NAPHTHALENECARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-6-HYDROXY-, 97%(HPLC)
- CAS RN: 53567-96-7
- Product Code: LINN926440
-
-
-
6-Methyl-2-(p-tolyl)-4,5-dihydropyridazin-3(2H)-one
- CAS RN: 76270-11-6
- Product Code: LINM889081
-
