CAS RN: 1246851-68-2
4-(tert-butyl)-2-(4-fluorophenyl)pyridine
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.20250109 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1246851-68-2
- Purity/Analytical Methods: >99.0%
1246851-68-2 / 4-tert-butyl-2-(4-fluorophenyl)pyridine
Basic Information
CAS
1246851-68-2
Multi CAS
No
Molecular Formula
C15H16FN
Molecular Weight
229.290000
Exact Mass
229.126678
SMILES
CC(C)(C)C1=CC(=NC=C1)C2=CC=C(C=C2)F
InChI
InChI=1S/C15H16FN/c1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11/h4-10H,1-3H3
InChIKey
GVHQDNUUXRTACV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
68.33
TPSA
12.89
LogP / Solubility
WLOGP
4.19
MLOGP
3.69
XLogP3
4.3
Consensus LogP
4.06
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.15
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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