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CAS 87736-75-2 4′-[(tert-Butyldimethylsilyloxy)methyl]-2,2,2-trifluoroacetophenone molecular structure lightbox
CAS RN: 87736-75-2

4′-[(tert-Butyldimethylsilyloxy)methyl]-2,2,2-trifluoroacetophenone

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250426 1g Out of stock 8-10 business days Inquiry
  • Product code: ICTB5156
  • Purity/Analytical Methods: >97.0%(GC)
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87736-75-2 / 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethanone

Standard CAS: 87736-75-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
87736-75-2
Multi CAS
No
Molecular Formula
C15F3H21O2Si
Molecular Weight
318.410000
Exact Mass
318.126291
InChI
InChI=1S/C15H21F3O2Si/c1-14(2,3)21(4,5)20-10-11-6-8-12(9-7-11)13(19)15(16,17)18/h6-9H,10H2,1-5H3
InChIKey
PNTKHPCHUVZRCB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
78.81
TPSA
26.3

LogP / Solubility

WLOGP
4.95
MLOGP
4.37
XLogP3
4.95
Consensus LogP
4.76
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
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
No
Log Kp (skin permeation)
-1.15

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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