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CAS 1150114-53-6 5-(t-Butyldimethylsilyloxy)-2-fluorophenylboronic acid molecular structure lightbox
CAS RN: 1150114-53-6

5-(t-Butyldimethylsilyloxy)-2-fluorophenylboronic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250630 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1150114-53-6
  • Purity/Analytical Methods: >99.0%
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1150114-53-6 / [5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]boronic acid

5-(T-BUTYLDIMETHYLSILYLOXY)-2-FLUOROPHENYLBORONIC ACID | (5-((tert-Butyldimethylsilyl)oxy)-2-fluorophenyl)boronic acid | MFCD11855846

Standard CAS: 1150114-53-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1150114-53-6
Multi CAS
No
Molecular Formula
C12H20BFO3Si
Molecular Weight
270.180000
Exact Mass
270.125879
SMILES
B(C1=C(C=CC(=C1)O[Si](C)(C)C(C)(C)C)F)(O)O
InChI
InChI=1S/C12H20BFO3Si/c1-12(2,3)18(4,5)17-9-6-7-11(14)10(8-9)13(15)16/h6-8,15-16H,1-5H3
InChIKey
TYKUASQVDUTDEJ-UHFFFAOYSA-N
Synonyms
5-(T-BUTYLDIMETHYLSILYLOXY)-2-FLUOROPHENYLBORONIC ACID (5-((tert-Butyldimethylsilyl)oxy)-2-fluorophenyl)boronic acid MFCD11855846 C12H20BFO3Si [5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]boronic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
74.05
TPSA
49.69

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
1.89
Consensus LogP
1.82
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-3.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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