CAS RN: 2230956-83-7
2-(2,6-dioxo-3-piperidinyl)-4-(1-piperazinyl)-1H-Isoindole-1,3(2H)-dione
- Product code: SSC-108712
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2230956-83-7 / 2-(2,6-dioxopiperidin-3-yl)-4-piperazin-1-ylisoindole-1,3-dione;hydrochloride
Basic Information
CAS
2230956-83-7
Multi CAS
No
Molecular Formula
C17H19ClN4O4
Molecular Weight
378.800000
Exact Mass
378.109483
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N4CCNCC4.Cl
InChI
InChI=1S/C17H18N4O4.ClH/c22-13-5-4-12(15(23)19-13)21-16(24)10-2-1-3-11(14(10)17(21)25)20-8-6-18-7-9-20;/h1-3,12,18H,4-9H2,(H,19,22,23);1H
InChIKey
LILVYTUOQLWZNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
95.44
TPSA
98.82
LogP / Solubility
WLOGP
-0.08
MLOGP
-0.05
XLogP3
-0.08
Consensus LogP
-0.07
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-5.09
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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