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CAS 84839-56-5 tert-butyl 4-(2-ethoxy-2-oxoethyl)-5,6-dihydropyridine-1(2H)-carboxylate molecular structure lightbox
CAS RN: 84839-56-5

tert-butyl 4-(2-ethoxy-2-oxoethyl)-5,6-dihydropyridine-1(2H)-carboxylate

  • Product code: SSC-192512
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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 84839-56-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

84839-56-5 / tert-butyl 4-(2-ethoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

Standard CAS: 84839-56-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
84839-56-5
Multi CAS
No
Molecular Formula
C14H23NO4
Molecular Weight
269.340000
Exact Mass
269.162708
InChI
InChI=1S/C14H23NO4/c1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4/h6H,5,7-10H2,1-4H3
InChIKey
JTXJOFSHWZCHKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
71.76
TPSA
55.84

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
1.5
Consensus LogP
2.07
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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)
-2.58

Drug-likeness / Medicinal Chemistry

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

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