CAS RN: 1228675-25-9
4-Benzyl 1-Tert-Butyl 2-Oxopiperazine-1,4-Dicarboxylate
- Product code: SSC-026506
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 |
1228675-25-9 / 4-O-benzyl 1-O-tert-butyl 2-oxopiperazine-1,4-dicarboxylate
Basic Information
CAS
1228675-25-9
Multi CAS
No
Molecular Formula
C17H22N2O5
Molecular Weight
334.400000
Exact Mass
334.152872
SMILES
CC(C)(C)OC(=O)N1CCN(CC1=O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19-10-9-18(11-14(19)20)15(21)23-12-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKey
ZDJQTZMJNLNEGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
86.15
TPSA
76.15
LogP / Solubility
WLOGP
2.4
MLOGP
2.13
XLogP3
2.1
Consensus LogP
2.21
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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