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CAS 439095-52-0 ETHYL 1-(4-AMINOPHENYL)-4-PIPERIDINECARBOXYLATE molecular structure lightbox
CAS RN: 439095-52-0

ETHYL 1-(4-AMINOPHENYL)-4-PIPERIDINECARBOXYLATE

  • Product code: SSC-151974
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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: 5g
  • 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 439095-52-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

439095-52-0 / ethyl 1-(4-aminophenyl)piperidine-4-carboxylate

Standard CAS: 439095-52-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
439095-52-0
Multi CAS
Yes
Molecular Formula
C14H20N2O2
Molecular Weight
248.320000
Exact Mass
248.152478
InChI
InChI=1S/C14H20N2O2/c1-2-18-14(17)11-7-9-16(10-8-11)13-5-3-12(15)4-6-13/h3-6,11H,2,7-10,15H2,1H3
InChIKey
JXCDVJXPSHIHLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.42
TPSA
55.56

LogP / Solubility

WLOGP
2.05
MLOGP
1.81
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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