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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1228631-19-3 / benzyl 3,5-dioxopiperidine-1-carboxylate
Basic Information
CAS
1228631-19-3
Multi CAS
No
Molecular Formula
C13H13NO4
Molecular Weight
247.250000
Exact Mass
247.084458
SMILES
C1C(=O)CN(CC1=O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H13NO4/c15-11-6-12(16)8-14(7-11)13(17)18-9-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey
LWXKJIHFJCWJGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
62.83
TPSA
63.68
LogP / Solubility
WLOGP
1.17
MLOGP
1.03
XLogP3
1.2
Consensus LogP
1.13
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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