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CAS 400-53-3 Trimethylsilyl Trifluoroacetate molecular structure lightbox
CAS RN: 400-53-3

Trimethylsilyl Trifluoroacetate

  • Product code: SSC-147846
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 400-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g >95% 0 Out of Stock Shenzhen Inquiry

400-53-3 / trimethylsilyl 2,2,2-trifluoroacetate

Standard CAS: 400-53-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
400-53-3
Multi CAS
Yes
Molecular Formula
C5F3H9O2Si
Molecular Weight
186.200000
Exact Mass
186.032391
InChI
InChI=1S/C5H9F3O2Si/c1-11(2,3)10-4(9)5(6,7)8/h1-3H3
InChIKey
VIYXXANHGYSBLY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
35.49
TPSA
26.3

LogP / Solubility

WLOGP
1.93
MLOGP
1.69
XLogP3
1.93
Consensus LogP
1.85
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.49

Drug-likeness / Medicinal Chemistry

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

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