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CAS RN: 335653-59-3
tert-butyl (1-(2,2,2-trifluoroethyl)piperidin-4-yl)carbaMate
- Product code: SSC-139718
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
335653-59-3 / tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
Basic Information
CAS
335653-59-3
Multi CAS
No
Molecular Formula
C12F3H21N2O2
Molecular Weight
282.300000
Exact Mass
282.155512
InChI
InChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)16-9-4-6-17(7-5-9)8-12(13,14)15/h9H,4-8H2,1-3H3,(H,16,18)
InChIKey
GZBNHUWODLVVSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.89
TPSA
41.57
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
2.6
Consensus LogP
2.46
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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