![CAS 1772622-44-2 Boronic acid, B-[2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1772622-44-2.gif)
CAS RN: 1772622-44-2
Boronic acid, B-[2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]-
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1772622-44-2
- Purity/Analytical Methods: >99.0%
1772622-44-2 / [2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
1772622-44-2
Multi CAS
No
Molecular Formula
C8H7BF4O3
Molecular Weight
237.950000
Exact Mass
238.042437
SMILES
B(C1=CC(=CC(=C1F)C(F)(F)F)OC)(O)O
InChI
InChI=1S/C8H7BF4O3/c1-16-4-2-5(8(11,12)13)7(10)6(3-4)9(14)15/h2-3,14-15H,1H3
InChIKey
KNRIYRLAYXUQGX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.78
TPSA
49.69
LogP / Solubility
WLOGP
0.53
MLOGP
0.47
XLogP3
0.53
Consensus LogP
0.51
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-3.79
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
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