CAS RN: 1807025-03-1
6-bromo-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.20260301 | 50mg / 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1807025-03-1
- Purity/Analytical Methods: >99.0%
1807025-03-1 / 6-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile
Basic Information
CAS
1807025-03-1
Multi CAS
No
Molecular Formula
C7H2BrF3N2
Molecular Weight
251.000000
Exact Mass
249.935350
SMILES
C1=C(C(=CN=C1Br)C#N)C(F)(F)F
InChI
InChI=1S/C7H2BrF3N2/c8-6-1-5(7(9,10)11)4(2-12)3-13-6/h1,3H
InChIKey
FVUIXAQLVBQMCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
41.65
TPSA
36.68
LogP / Solubility
WLOGP
2.73
MLOGP
2.41
XLogP3
2.5
Consensus LogP
2.55
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly 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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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