![CAS 2222120-30-9 2,6-Piperidinedione, 3-[1,3-dihydro-1-oxo-5-(1-piperazinyl)-2H-isoindol-2-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2222120-30-9.gif)
CAS RN: 2222120-30-9
2,6-Piperidinedione, 3-[1,3-dihydro-1-oxo-5-(1-piperazinyl)-2H-isoindol-2-yl]-
- Product code: SSC-106850
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 |
2222120-30-9 / 3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
Basic Information
CAS
2222120-30-9
Multi CAS
No
Molecular Formula
C17H20N4O3
Molecular Weight
328.400000
Exact Mass
328.153541
SMILES
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)N4CCNCC4
InChI
InChI=1S/C17H20N4O3/c22-15-4-3-14(16(23)19-15)21-10-11-9-12(1-2-13(11)17(21)24)20-7-5-18-6-8-20/h1-2,9,14,18H,3-8,10H2,(H,19,22,23)
InChIKey
YTKVMOBHMCOGHZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
87.57
TPSA
81.75
LogP / Solubility
WLOGP
-0.14
MLOGP
-0.11
XLogP3
-0.4
Consensus LogP
-0.22
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.92
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)
-4.82
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
3.5
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