Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 1g, 10g
- Available purity: ≥97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
98349-24-7 / ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate
Basic Information
CAS
98349-24-7
Multi CAS
Yes
Molecular Formula
C11F3H9O3
Molecular Weight
246.180000
Exact Mass
246.050379
InChI
InChI=1S/C11H9F3O3/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12/h3-4H,2,5H2,1H3
InChIKey
OTCJYVJORKMTHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
51.9
TPSA
43.37
LogP / Solubility
WLOGP
2.24
MLOGP
1.98
XLogP3
2.3
Consensus LogP
2.17
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly 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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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