CAS RN: 849062-15-3
3-BUTOXY-2,6-DIFLUOROPHENYLBORONIC ACID
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS849062-15-3
- Purity/Analytical Methods: >99.0%
849062-15-3 / (3-butoxy-2,6-difluorophenyl)boronic acid
Basic Information
CAS
849062-15-3
Multi CAS
No
Molecular Formula
BC10F2H13O3
Molecular Weight
230.020000
Exact Mass
230.092581
InChI
InChI=1S/C10H13BF2O3/c1-2-3-6-16-8-5-4-7(12)9(10(8)13)11(14)15/h4-5,14-15H,2-3,6H2,1H3
InChIKey
LWJYMUNYLKIETN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.59
TPSA
49.69
LogP / Solubility
WLOGP
0.82
MLOGP
0.73
XLogP3
0.82
Consensus LogP
0.79
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-3.54
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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