CAS RN: 480438-63-9
5-FLUORO-2-ISOPROPOXYPHENYLBORONIC ACID
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS480438-63-9
- Purity/Analytical Methods: >99.0%
480438-63-9 / (5-fluoro-2-propan-2-yloxyphenyl)boronic acid
Basic Information
CAS
480438-63-9
Multi CAS
Yes
Molecular Formula
BC9FH12O3
Molecular Weight
198.000000
Exact Mass
198.086353
InChI
InChI=1S/C9H12BFO3/c1-6(2)14-9-4-3-7(11)5-8(9)10(12)13/h3-6,12-13H,1-2H3
InChIKey
HURKIYCPAQBJFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.99
TPSA
49.69
LogP / Solubility
WLOGP
0.29
MLOGP
0.26
XLogP3
0.29
Consensus LogP
0.28
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-3.72
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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