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CAS 87769-39-9 2,2,5,6-Tetramethyl-4H-1,3-dioxin-4-one molecular structure lightbox
CAS RN: 87769-39-9

2,2,5,6-Tetramethyl-4H-1,3-dioxin-4-one

  • Product code: SSC-198047
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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 87769-39-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

87769-39-9 / 2,2,5,6-tetramethyl-1,3-dioxin-4-one

Standard CAS: 87769-39-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87769-39-9
Multi CAS
Yes
Molecular Formula
C8H12O3
Molecular Weight
156.180000
Exact Mass
156.078644
InChI
InChI=1S/C8H12O3/c1-5-6(2)10-8(3,4)11-7(5)9/h1-4H3
InChIKey
NZEPEQVPVAXLSY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.62
H-bond acceptors
3
Molar refractivity
39.63
TPSA
35.53

LogP / Solubility

WLOGP
1.59
MLOGP
1.39
XLogP3
1.6
Consensus LogP
1.53
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-2.54

Drug-likeness / Medicinal Chemistry

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

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