CAS RN: 1293284-57-7
5-Fluoro-2-(pyrimidin-2-yl)benzoic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260217 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINF905254
1293284-57-7 / 5-fluoro-2-pyrimidin-2-ylbenzoic acid
Basic Information
CAS
1293284-57-7
Multi CAS
No
Molecular Formula
C11H7FN2O2
Molecular Weight
218.180000
Exact Mass
218.049156
SMILES
C1=CN=C(N=C1)C2=C(C=C(C=C2)F)C(=O)O
InChI
InChI=1S/C11H7FN2O2/c12-7-2-3-8(9(6-7)11(15)16)10-13-4-1-5-14-10/h1-6H,(H,15,16)
InChIKey
GWFSRJKDYXADOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.39
TPSA
63.08
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
1.5
Consensus LogP
1.74
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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