CAS RN: 518070-24-1
Benzoic acid, 2-cyano-5-fluoro- (9CI)
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.20250202 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS518070-24-1
- Purity/Analytical Methods: >99.0%
518070-24-1 / 2-cyano-5-fluorobenzoic acid
Basic Information
CAS
518070-24-1
Multi CAS
No
Molecular Formula
C8FH4NO2
Molecular Weight
165.120000
Exact Mass
165.022607
InChI
InChI=1S/C8H4FNO2/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-3H,(H,11,12)
InChIKey
MUQWLBDSRBARGV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.07
TPSA
61.09
LogP / Solubility
WLOGP
1.4
MLOGP
1.22
XLogP3
1.3
Consensus LogP
1.31
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately 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)
-2.74
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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