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CAS 189889-45-0 1-BOC-4-ETHOXYCARBONYLMETHOXYPIPERIDINE molecular structure lightbox
CAS RN: 189889-45-0

1-BOC-4-ETHOXYCARBONYLMETHOXYPIPERIDINE

  • Product code: SSC-088941
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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: ≥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 189889-45-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

189889-45-0 / tert-butyl 4-(2-ethoxy-2-oxoethoxy)piperidine-1-carboxylate

Standard CAS: 189889-45-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
189889-45-0
Multi CAS
No
Molecular Formula
C14H25NO5
Molecular Weight
287.350000
Exact Mass
287.173273
SMILES
CCOC(=O)COC1CCN(CC1)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H25NO5/c1-5-18-12(16)10-19-11-6-8-15(9-7-11)13(17)20-14(2,3)4/h11H,5-10H2,1-4H3
InChIKey
BTANMNWDTQXBSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
73.41
TPSA
65.07

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
1.8
Consensus LogP
1.84
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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