CAS RN: 45115-53-5
2,2,3,3,3-Pentafluoropropyl Methacrylate (stabilized with TBC)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTP2353
- Purity/Analytical Methods: >98.0%(GC)
45115-53-5 / 2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate
Basic Information
CAS
45115-53-5
Multi CAS
Yes
Molecular Formula
C7F5H7O2
Molecular Weight
218.120000
Exact Mass
218.036620
InChI
InChI=1S/C7H7F5O2/c1-4(2)5(13)14-3-6(8,9)7(10,11)12/h1,3H2,2H3
InChIKey
CLISWDZSTWQFNX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
36.78
TPSA
26.3
LogP / Solubility
WLOGP
2.3
MLOGP
2.03
XLogP3
2.9
Consensus LogP
2.41
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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