CAS RN: 641571-12-2
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzonitrile
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.20260514 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS641571-12-2
- Purity/Analytical Methods: >99.0%
641571-12-2 / 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile
Basic Information
CAS
641571-12-2
Multi CAS
No
Molecular Formula
C12F3H8N3
Molecular Weight
251.210000
Exact Mass
251.067032
InChI
InChI=1S/C12H8F3N3/c1-8-6-18(7-17-8)11-3-9(5-16)2-10(4-11)12(13,14)15/h2-4,6-7H,1H3
InChIKey
PTMHYQUJHLKUCC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
58.02
TPSA
41.61
LogP / Solubility
WLOGP
3.07
MLOGP
2.71
XLogP3
2.7
Consensus LogP
2.83
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
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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