![CAS 847837-43-8 3,4-DIHYDRO-2H,7H-[1,4]DIOXEPINO[2,3-F]INDOLE-8,9-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0172473.gif)
CAS RN: 847837-43-8
3,4-DIHYDRO-2H,7H-[1,4]DIOXEPINO[2,3-F]INDOLE-8,9-DIONE
- Product code: SSC-192403
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 | Shanghai | Inquiry |
847837-43-8 / 2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indole-8,9-dione
Basic Information
CAS
847837-43-8
Multi CAS
No
Molecular Formula
C11H9NO4
Molecular Weight
219.190000
Exact Mass
219.053158
InChI
InChI=1S/C11H9NO4/c13-10-6-4-8-9(16-3-1-2-15-8)5-7(6)12-11(10)14/h4-5H,1-3H2,(H,12,13,14)
InChIKey
ZLHXIDMTRDXRPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.01
TPSA
64.63
LogP / Solubility
WLOGP
0.98
MLOGP
0.87
XLogP3
0.9
Consensus LogP
0.92
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.9
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)
-3.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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