![CAS 850380-91-5 4-[4-(tert-Butyldimethylsilyloxy)phenyl]phenylboronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/850380-91-5.gif)
CAS RN: 850380-91-5
4-[4-(tert-Butyldimethylsilyloxy)phenyl]phenylboronic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS850380-91-5
- Purity/Analytical Methods: >99.0%
850380-91-5 / [4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]boronic acid
Basic Information
CAS
850380-91-5
Multi CAS
No
Molecular Formula
BC18H25O3Si
Molecular Weight
328.300000
Exact Mass
328.166601
InChI
InChI=1S/C18H25BO3Si/c1-18(2,3)23(4,5)22-17-12-8-15(9-13-17)14-6-10-16(11-7-14)19(20)21/h6-13,20-21H,1-5H3
InChIKey
ZIKZPBVNZYGTDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
99.53
TPSA
49.69
LogP / Solubility
WLOGP
3.42
MLOGP
3.02
XLogP3
3.42
Consensus LogP
3.29
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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