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CAS 617714-22-4 tert-Butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate molecular structure lightbox
CAS RN: 617714-22-4

tert-Butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate

  • Product code: SSC-170709
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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: 0.1g, 0.25g, 1g, 5g
  • 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 617714-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Hong Kong Inquiry
0.25g >97% 0 Out of Stock Shenzhen Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

617714-22-4 / tert-butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate

Standard CAS: 617714-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
617714-22-4
Multi CAS
No
Molecular Formula
C12H19NO3
Molecular Weight
225.280000
Exact Mass
225.136493
InChI
InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-7-8-4-5-9(13)6-10(8)14/h8-9H,4-7H2,1-3H3
InChIKey
AUKQEIHIPOHGHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.08
TPSA
46.61

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
1.2
Consensus LogP
1.64
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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