![CAS 893411-52-4 spiro[2.5]octan-5,7-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/893411-52-4.gif)
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
893411-52-4 / spiro[2.5]octane-5,7-dione
Basic Information
CAS
893411-52-4
Multi CAS
No
Molecular Formula
C8H10O2
Molecular Weight
138.160000
Exact Mass
138.068080
InChI
InChI=1S/C8H10O2/c9-6-3-7(10)5-8(4-6)1-2-8/h1-5H2
InChIKey
ILINANKAWQCKOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.75
H-bond acceptors
2
Molar refractivity
35.53
TPSA
34.14
LogP / Solubility
WLOGP
1.09
MLOGP
0.95
XLogP3
0.6
Consensus LogP
0.88
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-2.79
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
2.5
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