CAS RN: 731817-89-3
(2-Bromo-3-fluorophenyl)boronic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINB907039
731817-89-3 / (2-bromo-3-fluorophenyl)boronic acid
Basic Information
CAS
731817-89-3
Multi CAS
Yes
Molecular Formula
B2C6H5O2Rf
Molecular Weight
218.820000
Exact Mass
217.955000
InChI
InChI=1S/C6H5BBrFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,10-11H
InChIKey
WSTBHBDRGFAJCK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.93
TPSA
40.46
LogP / Solubility
WLOGP
0.27
MLOGP
0.24
XLogP3
0.27
Consensus LogP
0.26
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
Class (SILICOS-IT)
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)
-3.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
