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CAS 737772-45-1 Ethyl a,g-dioxo-3-trifluoroMethylbenzenebutanoate molecular structure lightbox
CAS RN: 737772-45-1

Ethyl a,g-dioxo-3-trifluoroMethylbenzenebutanoate

  • Product code: SSC-183187
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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 737772-45-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

737772-45-1 / ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate

Standard CAS: 737772-45-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
737772-45-1
Multi CAS
Yes
Molecular Formula
C13F3H11O4
Molecular Weight
288.220000
Exact Mass
288.060943
InChI
InChI=1S/C13H11F3O4/c1-2-20-12(19)11(18)7-10(17)8-4-3-5-9(6-8)13(14,15)16/h3-6H,2,7H2,1H3
InChIKey
SMRXWQFVAQRZKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
62.03
TPSA
60.44

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
2.8
Consensus LogP
2.45
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-2.77

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
1.5

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