CAS RN: 2171537-18-9
1,3-Dioxoisoindolin-2-yl 2-methylbutanoate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251219 | 10g | Out of stock | Inquiry | |
| Batchno.20250726 | 1g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20260415 | 250mg | In stock | Shenzhen, Tianjin | Inquiry |
| Batchno.20260406 | 5g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
- Product code: starshine_CAS2171537-18-9
- Purity/Analytical Methods: >99.0%
2171537-18-9 / (1,3-dioxoisoindol-2-yl) 2-methylbutanoate
Basic Information
CAS
2171537-18-9
Multi CAS
No
Molecular Formula
C13H13NO4
Molecular Weight
247.250000
Exact Mass
247.084458
SMILES
CCC(C)C(=O)ON1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H13NO4/c1-3-8(2)13(17)18-14-11(15)9-6-4-5-7-10(9)12(14)16/h4-8H,3H2,1-2H3
InChIKey
JVDGNWWWVXDFDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
62.49
TPSA
63.68
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
2.4
Consensus LogP
1.92
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly 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)
-2.96
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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