CAS RN: 872850-30-1
tert-butyl 4-(cyanomethyl)-4-methylpiperidine-1-carboxylate
- Product code: SSC-197073
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 | Beijing | Inquiry |
| 0.25g | >95% | 1 In Stock | Hong Kong | Inquiry |
| 1g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 1 In Stock | Shanghai | Inquiry |
| 10g | >95% | 0 Out of Stock | Shenzhen | Inquiry |
872850-30-1 / tert-butyl 4-(cyanomethyl)-4-methylpiperidine-1-carboxylate
Basic Information
CAS
872850-30-1
Multi CAS
No
Molecular Formula
C13H22N2O2
Molecular Weight
238.330000
Exact Mass
238.168128
InChI
InChI=1S/C13H22N2O2/c1-12(2,3)17-11(16)15-9-6-13(4,5-8-14)7-10-15/h5-7,9-10H2,1-4H3
InChIKey
PRMYRRODTPOYIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
65.38
TPSA
53.33
LogP / Solubility
WLOGP
2.94
MLOGP
2.59
XLogP3
1.9
Consensus LogP
2.48
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly 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)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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