CAS RN: 1267618-58-5
3-(3-Methoxybenzyl)pyrrolidine-2,5-dione
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250104 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-033926
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 0.1g, 1g, 0.25g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1267618-58-5 / 3-[(3-methoxyphenyl)methyl]pyrrolidine-2,5-dione
Basic Information
CAS
1267618-58-5
Multi CAS
No
Molecular Formula
C12H13NO3
Molecular Weight
219.240000
Exact Mass
219.089543
SMILES
COC1=CC=CC(=C1)CC2CC(=O)NC2=O
InChI
InChI=1S/C12H13NO3/c1-16-10-4-2-3-8(6-10)5-9-7-11(14)13-12(9)15/h2-4,6,9H,5,7H2,1H3,(H,13,14,15)
InChIKey
XWAGEMLECOTHCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.95
TPSA
55.4
LogP / Solubility
WLOGP
0.9
MLOGP
0.79
XLogP3
0.9
Consensus LogP
0.86
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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