CAS RN: 13600-49-2
6-METHYL-4-(TRIFLUOROMETHYL)NICOTINONITRILE
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.20260226 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS13600-49-2
- Purity/Analytical Methods: >99.0%
13600-49-2 / 6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
Basic Information
CAS
13600-49-2
Multi CAS
No
Molecular Formula
C8H5F3N2
Molecular Weight
186.130000
Exact Mass
186.040483
SMILES
CC1=CC(=C(C=N1)C#N)C(F)(F)F
InChI
InChI=1S/C8H5F3N2/c1-5-2-7(8(9,10)11)6(3-12)4-13-5/h2,4H,1H3
InChIKey
OXXIVQMBORORMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
2
Molar refractivity
38.69
TPSA
36.68
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
1.9
Consensus LogP
2.06
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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