CAS RN: 494752-42-0
Boronic acid, (4-amino-3-fluorophenyl)- (9CI)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS494752-42-0
- Purity/Analytical Methods: >99.0%
494752-42-0 / (4-amino-3-fluorophenyl)boronic acid
Basic Information
CAS
494752-42-0
Multi CAS
Yes
Molecular Formula
BC6FH7NO2
Molecular Weight
154.940000
Exact Mass
155.055387
InChI
InChI=1S/C6H7BFNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,10-11H,9H2
InChIKey
GNHWAOAYJATKIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
40.64
TPSA
66.48
LogP / Solubility
WLOGP
-0.91
MLOGP
-0.81
XLogP3
-0.91
Consensus LogP
-0.88
Log S (ESOL)
-0.56
Class (ESOL)
Very soluble
Log S (Ali)
-0.17
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.03
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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