CAS RN: 3984-22-3
2-Vinyl-1,3-dioxolane
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS3984-22-3
- Purity/Analytical Methods: >99.0%
3984-22-3 / 2-ethenyl-1,3-dioxolane
Basic Information
CAS
3984-22-3
Multi CAS
Yes
Molecular Formula
C5H8O2
Molecular Weight
100.120000
Exact Mass
100.052429
InChI
InChI=1S/C5H8O2/c1-2-5-6-3-4-7-5/h2,5H,1,3-4H2
InChIKey
KKBHSBATGOQADJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
25.89
TPSA
18.46
LogP / Solubility
WLOGP
0.55
MLOGP
0.47
XLogP3
0.5
Consensus LogP
0.51
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.77
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very 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)
-2.94
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
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