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CAS 1923824-52-5 Ethyl 2-(4-Oxocyclohexyl)butanoate molecular structure lightbox
CAS RN: 1923824-52-5

Ethyl 2-(4-Oxocyclohexyl)butanoate

  • Product code: SSC-090025
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 1g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1923824-52-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 2 In Stock Shanghai Inquiry
1g ≥95% 1 In Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1923824-52-5 / ethyl 2-(4-oxocyclohexyl)butanoate

Standard CAS: 1923824-52-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1923824-52-5
Multi CAS
No
Molecular Formula
C12H20O3
Molecular Weight
212.280000
Exact Mass
212.141245
SMILES
CCC(C1CCC(=O)CC1)C(=O)OCC
InChI
InChI=1S/C12H20O3/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h9,11H,3-8H2,1-2H3
InChIKey
OWBCTQKZGGTHRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
57.38
TPSA
43.37

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
1.8
Consensus LogP
2.06
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.46
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)
-2.36

Drug-likeness / Medicinal Chemistry

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

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