CAS RN: 398491-58-2
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
- Product code: SSC-147617
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, 5g, 10g
- Available purity: >95%
- Inventory rows with stock: 4
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 0.25g | >95% | 1 In Stock | Beijing | Inquiry |
| 1g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 1 In Stock | Shanghai | Inquiry |
| 10g | >95% | 0 Out of Stock | Shenzhen | Inquiry |
398491-58-2 / tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
Basic Information
CAS
398491-58-2
Multi CAS
No
Molecular Formula
C11H16N2O3
Molecular Weight
224.260000
Exact Mass
224.116092
InChI
InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-5-4-8(6-12)9(14)7-13/h8H,4-5,7H2,1-3H3
InChIKey
TZSKJTYCMOGQAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
56.53
TPSA
70.4
LogP / Solubility
WLOGP
1.34
MLOGP
1.18
XLogP3
1
Consensus LogP
1.17
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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