CAS RN: 2377611-08-8
5-(t-Butyldimethylsilyloxy)-2-fluorophenylboronic acid pinacol ester
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS2377611-08-8
- Purity/Analytical Methods: >99.0%
2377611-08-8 / tert-butyl-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-dimethylsilane
Basic Information
CAS
2377611-08-8
Multi CAS
No
Molecular Formula
C18H30BFO3Si
Molecular Weight
352.300000
Exact Mass
352.204130
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)O[Si](C)(C)C(C)(C)C)F
InChI
InChI=1S/C18H30BFO3Si/c1-16(2,3)24(8,9)21-13-10-11-15(20)14(12-13)19-22-17(4,5)18(6,7)23-19/h10-12H,1-9H3
InChIKey
YDRHMPLHUOOFMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
99.94
TPSA
27.69
LogP / Solubility
WLOGP
4.51
MLOGP
3.99
XLogP3
4.51
Consensus LogP
4.34
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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