CAS RN: 2222114-23-8
2-(2,6-DIOXOPIPERIDIN-3-YL)-5-FLUORO-6-(PIPERAZIN-1-YL)ISOINDOLINE-1,3-DIONE HCL
- Product code: SSC-106836
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2222114-23-8 / 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-piperazin-1-ylisoindole-1,3-dione;hydrochloride
Basic Information
CAS
2222114-23-8
Multi CAS
No
Molecular Formula
C17H18ClFN4O4
Molecular Weight
396.800000
Exact Mass
396.100061
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=CC(=C(C=C3C2=O)F)N4CCNCC4.Cl
InChI
InChI=1S/C17H17FN4O4.ClH/c18-11-7-9-10(8-13(11)21-5-3-19-4-6-21)17(26)22(16(9)25)12-1-2-14(23)20-15(12)24;/h7-8,12,19H,1-6H2,(H,20,23,24);1H
InChIKey
UQDWELYJNPCIGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
95.4
TPSA
98.82
LogP / Solubility
WLOGP
0.06
MLOGP
0.07
XLogP3
0.06
Consensus LogP
0.06
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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