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CAS 4017-56-5 ETHYL 2-OXO-1-CYCLOOCTANECARBOXYLATE molecular structure lightbox
CAS RN: 4017-56-5

ETHYL 2-OXO-1-CYCLOOCTANECARBOXYLATE

  • Product code: SSC-148194
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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 4017-56-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

4017-56-5 / ethyl 2-oxocyclooctane-1-carboxylate

Standard CAS: 4017-56-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4017-56-5
Multi CAS
Yes
Molecular Formula
C11H18O3
Molecular Weight
198.260000
Exact Mass
198.125594
InChI
InChI=1S/C11H18O3/c1-2-14-11(13)9-7-5-3-4-6-8-10(9)12/h9H,2-8H2,1H3
InChIKey
OJCDCHCBNASPBS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.83
TPSA
43.37

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2.5
Consensus LogP
2.14
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.45

Drug-likeness / Medicinal Chemistry

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

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