CAS RN: 2227272-50-4
5-Bromo-2-(tetrahydrofuran-3-yl)isoindolin-1-one
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.20250913 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2227272-50-4
- Purity/Analytical Methods: >99.0%
2227272-50-4 / 5-bromo-2-(oxolan-3-yl)-3H-isoindol-1-one
Basic Information
CAS
2227272-50-4
Multi CAS
No
Molecular Formula
C12H12BrNO2
Molecular Weight
282.130000
Exact Mass
281.005140
SMILES
C1COCC1N2CC3=C(C2=O)C=CC(=C3)Br
InChI
InChI=1S/C12H12BrNO2/c13-9-1-2-11-8(5-9)6-14(12(11)15)10-3-4-16-7-10/h1-2,5,10H,3-4,6-7H2
InChIKey
HGNQCSVHCAGAAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
63.24
TPSA
29.54
LogP / Solubility
WLOGP
2.19
MLOGP
1.94
XLogP3
1.7
Consensus LogP
1.94
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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