CAS RN: 2101206-31-7
2,5-Dioxopyrrolidin-1-yl 3-(2-(2-(1,3-dioxoisoindolin-2-yloxy)ethoxy)ethoxy)propanoate
- Product code: SSC-099912
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
2101206-31-7 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]propanoate
Basic Information
CAS
2101206-31-7
Multi CAS
No
Molecular Formula
C19H20N2O9
Molecular Weight
420.400000
Exact Mass
420.116880
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCON2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C19H20N2O9/c22-15-5-6-16(23)20(15)30-17(24)7-8-27-9-10-28-11-12-29-21-18(25)13-3-1-2-4-14(13)19(21)26/h1-4H,5-12H2
InChIKey
UXABBPKGOKMLNT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
11
H-bond acceptors
9
Molar refractivity
96.33
TPSA
128.75
LogP / Solubility
WLOGP
0.24
MLOGP
0.24
XLogP3
-0.4
Consensus LogP
0.03
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-5.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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