CAS RN: 58778-52-2
4-(4-(Trifluoromethyl)phenyl)-1,2,3,6-tetrahydropyridine hydrochloride
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.20250426 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS58778-52-2
- Purity/Analytical Methods: >99.0%
58778-52-2 / 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;hydrochloride
Basic Information
CAS
58778-52-2
Multi CAS
No
Molecular Formula
C12H13CLF3N
Molecular Weight
263.680000
Exact Mass
263.068862
InChI
InChI=1S/C12H12F3N.ClH/c13-12(14,15)11-3-1-9(2-4-11)10-5-7-16-8-6-10;/h1-5,16H,6-8H2;1H
InChIKey
LVCXDUNCMUJCDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
64.16
TPSA
12.03
LogP / Solubility
WLOGP
3.5
MLOGP
3.09
XLogP3
3.5
Consensus LogP
3.36
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84
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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