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CAS 1004527-59-6 4-Pentafluoroethyloxy-piperidine molecular structure lightbox
CAS RN: 1004527-59-6

4-Pentafluoroethyloxy-piperidine

  • Product code: SSC-001029
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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: 0.25g
  • Available purity: ≥95%
  • 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 1004527-59-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1004527-59-6 / 4-(2,2,2-trifluoroethoxy)piperidine

4-(2,2,2-trifluoroethoxy)piperidine | RefChem:510594 | 867-501-1

Standard CAS: 1004527-59-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1004527-59-6
Multi CAS
Yes
Molecular Formula
C7H12F3NO
Molecular Weight
183.170000
Exact Mass
183.087098
SMILES
C1CNCCC1OCC(F)(F)F
InChI
InChI=1S/C7H10F5NO/c8-6(9,10)7(11,12)14-5-1-3-13-4-2-5/h5,13H,1-4H2
InChIKey
HHSZDDMBJHDGPE-UHFFFAOYSA-N
Synonyms
4-(2,2,2-trifluoroethoxy)piperidine RefChem:510594 867-501-1 SCHEMBL408304 MFCD09927795

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.9
TPSA
21.26

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
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)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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