CAS RN: 2154356-63-3
“2-(2,6-dioxopiperidin-3-yl)-5-ethynyl-2,3-dihydro-1H-isoindole-1,3-dione”
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-103240
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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
2154356-63-3 / 2-(2,6-dioxopiperidin-3-yl)-5-ethynylisoindole-1,3-dione
Basic Information
CAS
2154356-63-3
Multi CAS
No
Molecular Formula
C15H10N2O4
Molecular Weight
282.250000
Exact Mass
282.064057
SMILES
C#CC1=CC2=C(C=C1)C(=O)N(C2=O)C3CCC(=O)NC3=O
InChI
InChI=1S/C15H10N2O4/c1-2-8-3-4-9-10(7-8)15(21)17(14(9)20)11-5-6-12(18)16-13(11)19/h1,3-4,7,11H,5-6H2,(H,16,18,19)
InChIKey
PGYGGUUEWHBPNT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.05
TPSA
83.55
LogP / Solubility
WLOGP
0.07
MLOGP
0.07
XLogP3
0.6
Consensus LogP
0.25
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.39
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
3
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