CAS RN: 2021-26-3
5-Phenyl-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.20250331 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2021-26-3
- Purity/Analytical Methods: >99.0%
2021-26-3 / 5-phenylisoindole-1,3-dione
Basic Information
CAS
2021-26-3
Multi CAS
No
Molecular Formula
C14H9NO2
Molecular Weight
223.230000
Exact Mass
223.063329
SMILES
C1=CC=C(C=C1)C2=CC3=C(C=C2)C(=O)NC3=O
InChI
InChI=1S/C14H9NO2/c16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-8H,(H,15,16,17)
InChIKey
FCSWIKQIQMHZKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.67
TPSA
46.17
LogP / Solubility
WLOGP
2.24
MLOGP
1.97
XLogP3
2.8
Consensus LogP
2.34
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49
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
1.5
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