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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
737772-44-0 / ethyl 4-hydroxy-2-oxo-4-[2-(trifluoromethyl)phenyl]but-3-enoate
Basic Information
CAS
737772-44-0
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)8-5-3-4-6-9(8)13(14,15)16/h3-6H,2,7H2,1H3
InChIKey
CSIYGIMIOPJOBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.69
TPSA
63.6
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
3.3
Consensus LogP
2.82
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
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)
-2.54
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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