CAS RN: 1228631-18-2
tert-butyl 4-(3,3,3-trifluoro-2-oxopropyl)piperidine-1-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250310 | 100mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1228631-18-2
- Purity/Analytical Methods: >99.0%
1228631-18-2 / tert-butyl 4-(3,3,3-trifluoro-2-oxopropyl)piperidine-1-carboxylate
Basic Information
CAS
1228631-18-2
Multi CAS
No
Molecular Formula
C13H20F3NO3
Molecular Weight
295.300000
Exact Mass
295.139528
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)CC(=O)C(F)(F)F
InChI
InChI=1S/C13H20F3NO3/c1-12(2,3)20-11(19)17-6-4-9(5-7-17)8-10(18)13(14,15)16/h9H,4-8H2,1-3H3
InChIKey
NOISIVWXJWZBLE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
66.21
TPSA
46.61
LogP / Solubility
WLOGP
3.16
MLOGP
2.79
XLogP3
2.6
Consensus LogP
2.85
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly 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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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