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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
431-72-1 / 3,3,3-trifluoro-2-oxopropanoic acid
Basic Information
CAS
431-72-1
Multi CAS
Yes
Molecular Formula
C3F3HO3
Molecular Weight
142.030000
Exact Mass
141.987778
InChI
InChI=1S/C3HF3O3/c4-3(5,6)1(7)2(8)9/h(H,8,9)
InChIKey
GVDJEHMDNREMFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
18.7
TPSA
54.37
LogP / Solubility
WLOGP
0.2
MLOGP
0.17
XLogP3
0.8
Consensus LogP
0.39
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.87
Class (SILICOS-IT)
Very 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)
-3.44
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
