CAS RN: 5417-32-3
(Z)-4,7-dihydro-1,3-dioxepine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250608 | 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINZ823358
5417-32-3 / 4,7-dihydro-1,3-dioxepine
Basic Information
CAS
5417-32-3
Multi CAS
Yes
Molecular Formula
C5H8O2
Molecular Weight
100.120000
Exact Mass
100.052429
InChI
InChI=1S/C5H8O2/c1-2-4-7-5-6-3-1/h1-2H,3-5H2
InChIKey
BAKUAUDFCNFLBX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.6
H-bond acceptors
2
Molar refractivity
25.91
TPSA
18.46
LogP / Solubility
WLOGP
0.55
MLOGP
0.47
XLogP3
0.3
Consensus LogP
0.44
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.78
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.76
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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