CAS RN: 1293284-50-0
4-fluoro-2-(2H-1,2,3-triazol-2-yl)benzoic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1293284-50-0
- Purity/Analytical Methods: >99.0%
1293284-50-0 / 4-fluoro-2-(triazol-2-yl)benzoic acid
Basic Information
CAS
1293284-50-0
Multi CAS
No
Molecular Formula
C9H6FN3O2
Molecular Weight
207.160000
Exact Mass
207.044405
SMILES
C1=CC(=C(C=C1F)N2N=CC=N2)C(=O)O
InChI
InChI=1S/C9H6FN3O2/c10-6-1-2-7(9(14)15)8(5-6)13-11-3-4-12-13/h1-5H,(H,14,15)
InChIKey
FLTYWCWXBMTXJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.28
TPSA
68.01
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
1.5
Consensus LogP
1.19
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
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)
-3.2
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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