![CAS 871726-72-6 4-[(Dimethylamino)methylene]-3-oxo-1-piperidinecarboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/871726-72-6.gif)
CAS RN: 871726-72-6
4-[(Dimethylamino)methylene]-3-oxo-1-piperidinecarboxylic acid tert-butyl ester
- Product code: SSC-196826
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 | Hong Kong | Inquiry |
871726-72-6 / tert-butyl (4E)-4-(dimethylaminomethylidene)-3-oxopiperidine-1-carboxylate
Basic Information
CAS
871726-72-6
Multi CAS
Yes
Molecular Formula
C13H22N2O3
Molecular Weight
254.330000
Exact Mass
254.163043
InChI
InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-6-10(8-14(4)5)11(16)9-15/h8H,6-7,9H2,1-5H3/b10-8-
InChIKey
OYVVKCJFSGWRSI-NTMALXAHSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
69.2
TPSA
49.85
LogP / Solubility
WLOGP
1.64
MLOGP
1.45
XLogP3
1.4
Consensus LogP
1.5
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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