CAS RN: 238754-68-2
3-Fluoro-2-oxopropanoic acid, sodium salt monohydrate, 3-Fluoropyruvic acid, sodium salt monohydrate
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250520 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS238754-68-2
- Purity/Analytical Methods: >99.0%
238754-68-2 / sodium;3-fluoro-2-oxopropanoate;hydrate
Basic Information
CAS
238754-68-2
Multi CAS
No
Molecular Formula
C3H4FNaO4
Molecular Weight
146.050000
Exact Mass
145.999131
SMILES
C(C(=O)C(=O)[O-])F.O.[Na+]
InChI
InChI=1S/C3H3FO3.Na.H2O/c4-1-2(5)3(6)7;;/h1H2,(H,6,7);;1H2/q;+1;/p-1
InChIKey
HDSZBLZMLDQKRW-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
19.6
TPSA
88.7
LogP / Solubility
WLOGP
-5.55
MLOGP
-4.89
XLogP3
-5.55
Consensus LogP
-5.33
Log S (ESOL)
2.88
Class (ESOL)
Highly soluble
Log S (Ali)
3.25
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.75
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.55
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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