CAS RN: 2409005-96-3
2,6-Piperidinedione, 3-(5-bromo-6-fluoro-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-
- Product code: SSC-117393
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2409005-96-3 / 3-(6-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
Basic Information
CAS
2409005-96-3
Multi CAS
No
Molecular Formula
C13H10BrFN2O3
Molecular Weight
341.130000
Exact Mass
339.985880
SMILES
C1CC(=O)NC(=O)C1N2CC3=CC(=C(C=C3C2=O)F)Br
InChI
InChI=1S/C13H10BrFN2O3/c14-8-3-6-5-17(13(20)7(6)4-9(8)15)10-1-2-11(18)16-12(10)19/h3-4,10H,1-2,5H2,(H,16,18,19)
InChIKey
JBSWVRQPSOANFC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.15
TPSA
66.48
LogP / Solubility
WLOGP
1.35
MLOGP
1.2
XLogP3
1
Consensus LogP
1.18
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
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)
-3.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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