CAS RN: 378-75-6
Methyl Pentafluoropropionate
Product Availability
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4 package records3 with current stock1 grade group
- Product code: ICTP1352
- Purity/Analytical Methods: >98.0%(GC)
378-75-6 / methyl 2,2,3,3,3-pentafluoropropanoate
Basic Information
CAS
378-75-6
Multi CAS
Yes
Molecular Formula
C4F5H3O2
Molecular Weight
178.060000
Exact Mass
178.005320
InChI
InChI=1S/C4H3F5O2/c1-11-2(10)3(5,6)4(7,8)9/h1H3
InChIKey
JMKJCPUVEMZGEC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
23.02
TPSA
26.3
LogP / Solubility
WLOGP
1.36
MLOGP
1.19
XLogP3
1.8
Consensus LogP
1.45
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
