![CAS 2098487-52-4 2-(2,6-Dioxo-3-piperidinyl)-4-[2-[2-(2-propyn-1-yloxy)oxy]ethoxy]-1H-isoindole-1,3(2H)dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2098487-52-4.png)
CAS RN: 2098487-52-4
2-(2,6-Dioxo-3-piperidinyl)-4-[2-[2-(2-propyn-1-yloxy)oxy]ethoxy]-1H-isoindole-1,3(2H)dione
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-099754
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2098487-52-4 / 2-(2,6-dioxopiperidin-3-yl)-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]isoindole-1,3-dione
Basic Information
CAS
2098487-52-4
Multi CAS
No
Molecular Formula
C20H20N2O7
Molecular Weight
400.400000
Exact Mass
400.127051
SMILES
C#CCOCCOCCOC1=CC=CC2=C1C(=O)N(C2=O)C3CCC(=O)NC3=O
InChI
InChI=1S/C20H20N2O7/c1-2-8-27-9-10-28-11-12-29-15-5-3-4-13-17(15)20(26)22(19(13)25)14-6-7-16(23)21-18(14)24/h1,3-5,14H,6-12H2,(H,21,23,24)
InChIKey
XJWGDRINRIEEJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
99.08
TPSA
111.24
LogP / Solubility
WLOGP
0.13
MLOGP
0.14
XLogP3
0.1
Consensus LogP
0.12
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-5.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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