![CAS 1793003-43-6 Boronic acid, B-[2-fluoro-4-methoxy-3-(2-methylpropoxy)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1793003-43-6.gif)
CAS RN: 1793003-43-6
Boronic acid, B-[2-fluoro-4-methoxy-3-(2-methylpropoxy)phenyl]-
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1793003-43-6
- Purity/Analytical Methods: >99.0%
1793003-43-6 / [2-fluoro-4-methoxy-3-(2-methylpropoxy)phenyl]boronic acid
Basic Information
CAS
1793003-43-6
Multi CAS
No
Molecular Formula
C11H16BFO4
Molecular Weight
242.050000
Exact Mass
242.112567
SMILES
B(C1=C(C(=C(C=C1)OC)OCC(C)C)F)(O)O
InChI
InChI=1S/C11H16BFO4/c1-7(2)6-17-11-9(16-3)5-4-8(10(11)13)12(14)15/h4-5,7,14-15H,6H2,1-3H3
InChIKey
CVTXHALYOKFYGH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.11
TPSA
58.92
LogP / Solubility
WLOGP
0.55
MLOGP
0.49
XLogP3
0.55
Consensus LogP
0.53
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately 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)
-3.81
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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