CAS RN: 2002471-85-2
6-(trifluoromethoxy)quinoline-3-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250127 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2002471-85-2
- Purity/Analytical Methods: >99.0%
2002471-85-2 / 6-(trifluoromethoxy)quinoline-3-carboxylic acid
Basic Information
CAS
2002471-85-2
Multi CAS
No
Molecular Formula
C11H6F3NO3
Molecular Weight
257.160000
Exact Mass
257.029978
SMILES
C1=CC2=NC=C(C=C2C=C1OC(F)(F)F)C(=O)O
InChI
InChI=1S/C11H6F3NO3/c12-11(13,14)18-8-1-2-9-6(4-8)3-7(5-15-9)10(16)17/h1-5H,(H,16,17)
InChIKey
FXAYHXCPPWZKMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.39
TPSA
59.42
LogP / Solubility
WLOGP
2.83
MLOGP
2.5
XLogP3
2.9
Consensus LogP
2.74
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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