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CAS 400-28-2 (E)-3-(Trifluoromethyl)crotonic acid molecular structure lightbox
CAS RN: 400-28-2

(E)-3-(Trifluoromethyl)crotonic acid

  • Product code: SSC-147843
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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: 10g
  • 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 400-28-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry

400-28-2 / 4,4,4-trifluoro-3-methylbut-2-enoic acid

Standard CAS: 400-28-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
400-28-2
Multi CAS
Yes
Molecular Formula
C5F3H5O2
Molecular Weight
154.090000
Exact Mass
154.024164
InChI
InChI=1S/C5H5F3O2/c1-3(2-4(9)10)5(6,7)8/h2H,1H3,(H,9,10)
InChIKey
QRRCTLYMABZQCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.45
TPSA
37.3

LogP / Solubility

WLOGP
1.58
MLOGP
1.38
XLogP3
1.8
Consensus LogP
1.59
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-2.54

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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