CAS RN: 916678-16-5
Bis(2,2-difluoroethyl)carbonate
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS916678-16-5
- Purity/Analytical Methods: >99.0%
916678-16-5 / bis(2,2-difluoroethyl) carbonate
Basic Information
CAS
916678-16-5
Multi CAS
No
Molecular Formula
C5F4H6O3
Molecular Weight
190.090000
Exact Mass
190.025307
InChI
InChI=1S/C5H6F4O3/c6-3(7)1-11-5(10)12-2-4(8)9/h3-4H,1-2H2
InChIKey
UYFISINJOLGYBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
29.31
TPSA
35.53
LogP / Solubility
WLOGP
1.67
MLOGP
1.47
XLogP3
2.2
Consensus LogP
1.78
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.69
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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