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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
40392-27-6 / 5-nitro-2-phenylisoindole-1,3-dione
Basic Information
CAS
40392-27-6
Multi CAS
Yes
Molecular Formula
C14H8N2O4
Molecular Weight
268.220000
Exact Mass
268.048407
InChI
InChI=1S/C14H8N2O4/c17-13-11-7-6-10(16(19)20)8-12(11)14(18)15(13)9-4-2-1-3-5-9/h1-8H
InChIKey
HNNCFMUZZXJQLR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
70.68
TPSA
80.52
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.2
Consensus LogP
2.24
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- Product Code: ICTN0456
- Purity/Analytical method: >98.0%(HPLC)(N)
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