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CAS RN: 364590-93-2
4′-(TRIFLUOROMETHYL)-4-BIPHENYLBORONIC ACID
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS364590-93-2
- Purity/Analytical Methods: >99.0%
364590-93-2 / [4-[4-(trifluoromethyl)phenyl]phenyl]boronic acid
Basic Information
CAS
364590-93-2
Multi CAS
Yes
Molecular Formula
BC13F3H10O2
Molecular Weight
266.030000
Exact Mass
266.072594
InChI
InChI=1S/C13H10BF3O2/c15-13(16,17)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(18)19/h1-8,18-19H
InChIKey
VXRWBTTXNCRCPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.71
TPSA
40.46
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
2.05
Consensus LogP
1.97
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
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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