CAS RN: 883898-98-4
2-(5,5-DIMETHYL-1,3,2-DIOXABORINAN-2-YL)-5-(TRIFLUOROMETHYL)BENZONITRILE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS883898-98-4
- Purity/Analytical Methods: >99.0%
883898-98-4 / 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile
Basic Information
CAS
883898-98-4
Multi CAS
Yes
Molecular Formula
BC13F3H13NO2
Molecular Weight
283.060000
Exact Mass
283.099143
InChI
InChI=1S/C13H13BF3NO2/c1-12(2)7-19-14(20-8-12)11-4-3-10(13(15,16)17)5-9(11)6-18/h3-5H,7-8H2,1-2H3
InChIKey
VJLXENOHERNTEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
67.23
TPSA
42.25
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
2.35
Consensus LogP
2.26
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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