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CAS 773087-37-9 Ethanone, 1-(1,3-dioxolan-2-yl)-2,2,2-trifluoro- (9CI) molecular structure lightbox
CAS RN: 773087-37-9

Ethanone, 1-(1,3-dioxolan-2-yl)-2,2,2-trifluoro- (9CI)

  • Product code: SSC-186795
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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: 1g
  • 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 773087-37-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

773087-37-9 / 1-(1,3-dioxolan-2-yl)-2,2,2-trifluoroethanone

Standard CAS: 773087-37-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
773087-37-9
Multi CAS
No
Molecular Formula
C5F3H5O3
Molecular Weight
170.090000
Exact Mass
170.019079
InChI
InChI=1S/C5H5F3O3/c6-5(7,8)3(9)4-10-1-2-11-4/h4H,1-2H2
InChIKey
VQRLNOZAEUFZCX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
26.75
TPSA
35.53

LogP / Solubility

WLOGP
0.49
MLOGP
0.43
XLogP3
0.7
Consensus LogP
0.54
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
Class (SILICOS-IT)
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)
-3.41

Drug-likeness / Medicinal Chemistry

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

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