![CAS 2222120-27-4 1-Piperazinecarboxylic acid, 4-[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1-oxo-1H-isoindol-5-yl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2222120-27-4.gif)
CAS RN: 2222120-27-4
1-Piperazinecarboxylic acid, 4-[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1-oxo-1H-isoindol-5-yl]-, 1,1-dimethylethyl ester
- Product code: SSC-106849
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 | Beijing | Inquiry |
2222120-27-4 / tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
Basic Information
CAS
2222120-27-4
Multi CAS
No
Molecular Formula
C22H28N4O5
Molecular Weight
428.500000
Exact Mass
428.205970
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC3=C(C=C2)C(=O)N(C3)C4CCC(=O)NC4=O
InChI
InChI=1S/C22H28N4O5/c1-22(2,3)31-21(30)25-10-8-24(9-11-25)15-4-5-16-14(12-15)13-26(20(16)29)17-6-7-18(27)23-19(17)28/h4-5,12,17H,6-11,13H2,1-3H3,(H,23,27,28)
InChIKey
DANIYVQIRXOIKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
112.51
TPSA
99.26
LogP / Solubility
WLOGP
1.5
MLOGP
1.35
XLogP3
1
Consensus LogP
1.28
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.27
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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