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CAS 15568-86-2 5-(ethoxyMethylene)-2,2-diMethyl-1,3-dioxane-4,6-dione molecular structure lightbox
CAS RN: 15568-86-2

5-(ethoxyMethylene)-2,2-diMethyl-1,3-dioxane-4,6-dione

  • Product code: SSC-064923
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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: 1g
  • 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 15568-86-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

15568-86-2 / 5-(ethoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Standard CAS: 15568-86-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15568-86-2
Multi CAS
No
Molecular Formula
C9H12O5
Molecular Weight
200.190000
Exact Mass
200.068473
SMILES
CCOC=C1C(=O)OC(OC1=O)(C)C
InChI
InChI=1S/C9H12O5/c1-4-12-5-6-7(10)13-9(2,3)14-8(6)11/h5H,4H2,1-3H3
InChIKey
VRWNGTZFEHJVFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
45.97
TPSA
61.83

LogP / Solubility

WLOGP
0.74
MLOGP
0.65
XLogP3
1.2
Consensus LogP
0.86
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3.41

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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