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CAS 255864-58-5 1-Piperidinecarboxylic acid, 2-ethynyl-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 255864-58-5

1-Piperidinecarboxylic acid, 2-ethynyl-, 1,1-dimethylethyl ester

  • Product code: SSC-121697
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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: 1g
  • Available purity: ＞97%
  • 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 255864-58-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

255864-58-5 / tert-butyl 2-ethynylpiperidine-1-carboxylate

Standard CAS: 255864-58-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
255864-58-5
Multi CAS
No
Molecular Formula
C12H19NO2
Molecular Weight
209.280000
Exact Mass
209.141579
SMILES
CC(C)(C)OC(=O)N1CCCCC1C#C
InChI
InChI=1S/C12H19NO2/c1-5-10-8-6-7-9-13(10)11(14)15-12(2,3)4/h1,10H,6-9H2,2-4H3
InChIKey
OLYLUYXEZAJXAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.41
TPSA
29.54

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
2.1
Consensus LogP
2.21
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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