CAS RN: 1341179-82-5
2-Fluoro-4-(propan-2-yl)benzoic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1341179-82-5
- Purity/Analytical Methods: >99.0%
1341179-82-5 / 2-fluoro-4-propan-2-ylbenzoic acid
Basic Information
CAS
1341179-82-5
Multi CAS
No
Molecular Formula
C10H11FO2
Molecular Weight
182.190000
Exact Mass
182.074308
SMILES
CC(C)C1=CC(=C(C=C1)C(=O)O)F
InChI
InChI=1S/C10H11FO2/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6H,1-2H3,(H,12,13)
InChIKey
FUKJKOYSMFXNRZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.45
TPSA
37.3
LogP / Solubility
WLOGP
2.65
MLOGP
2.33
XLogP3
3.7
Consensus LogP
2.89
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly 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)
-1.95
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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