CAS RN: 499-57-0
SODIUM 3-FLUOROBENZOATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250603 | 5g / 25g / 100g / 500g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS499-57-0
- Purity/Analytical Methods: >99.0%
499-57-0 / sodium 3-fluorobenzoate
Basic Information
CAS
499-57-0
Multi CAS
Yes
Molecular Formula
C7H4FNAO2
Molecular Weight
162.090000
Exact Mass
162.009302
InChI
InChI=1S/C7H5FO2.Na/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1
InChIKey
GCXUCULHJVOCJG-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
30.73
TPSA
40.13
LogP / Solubility
WLOGP
-2.81
MLOGP
-2.47
XLogP3
-2.81
Consensus LogP
-2.7
Log S (ESOL)
0.59
Class (ESOL)
Highly soluble
Log S (Ali)
1.14
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.5
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)
-5.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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