CAS RN: 211501-36-9
2-(2-HYDROXY-1-METHYLETHYL)-1H-ISOINDOLE-1,3(2H)-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.20251220 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS211501-36-9
- Purity/Analytical Methods: >99.0%
211501-36-9 / 2-(1-hydroxypropan-2-yl)isoindole-1,3-dione
Basic Information
CAS
211501-36-9
Multi CAS
No
Molecular Formula
C11H11NO3
Molecular Weight
205.210000
Exact Mass
205.073893
SMILES
CC(CO)N1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C11H11NO3/c1-7(6-13)12-10(14)8-4-2-3-5-9(8)11(12)15/h2-5,7,13H,6H2,1H3
InChIKey
KYTIHOIDWMVRKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.49
TPSA
57.61
LogP / Solubility
WLOGP
0.66
MLOGP
0.58
XLogP3
1.1
Consensus LogP
0.78
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
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)
-3.5
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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