CAS RN: 212695-45-9
6-(Trifluoromethoxy)quinoline
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.20260104 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS212695-45-9
- Purity/Analytical Methods: >99.0%
212695-45-9 / 6-(trifluoromethoxy)quinoline
Basic Information
CAS
212695-45-9
Multi CAS
No
Molecular Formula
C10H6F3NO
Molecular Weight
213.160000
Exact Mass
213.040148
SMILES
C1=CC2=C(C=CC(=C2)OC(F)(F)F)N=C1
InChI
InChI=1S/C10H6F3NO/c11-10(12,13)15-8-3-4-9-7(6-8)2-1-5-14-9/h1-6H
InChIKey
PYRLDVVMVBKTTQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.43
TPSA
22.12
LogP / Solubility
WLOGP
3.13
MLOGP
2.76
XLogP3
3.4
Consensus LogP
3.1
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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