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CAS 1093759-80-8 tert-Butyl 4-(2,2,2-trifluoro-acetyl)piperidin-1-carboxylate molecular structure lightbox
CAS RN: 1093759-80-8

tert-Butyl 4-(2,2,2-trifluoro-acetyl)piperidin-1-carboxylate

  • Product code: SSC-010652
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1093759-80-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 0 Out of Stock Beijing Inquiry
0.25g ≥98% 0 Out of Stock Shenzhen Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

1093759-80-8 / tert-butyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate

tert-butyl 4-(trifluoroacetyl)piperidine-1-carboxylate | DTXSID00678046 | RefChem:383565

Standard CAS: 1093759-80-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1093759-80-8
Multi CAS
No
Molecular Formula
C12H18F3NO3
Molecular Weight
281.270000
Exact Mass
281.123878
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)C(F)(F)F
InChI
InChI=1S/C12H18F3NO3/c1-11(2,3)19-10(18)16-6-4-8(5-7-16)9(17)12(13,14)15/h8H,4-7H2,1-3H3
InChIKey
DKGLHGUIKUSWSB-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(trifluoroacetyl)piperidine-1-carboxylate DTXSID00678046 RefChem:383565 DTXCID70628795 896-806-2

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
61.59
TPSA
46.61

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2.4
Consensus LogP
2.53
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
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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