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CAS 57321-93-4 3-Methyl-1,4-dioxane-2,5-dione molecular structure lightbox
CAS RN: 57321-93-4

3-Methyl-1,4-dioxane-2,5-dione

  • Product code: SSC-165434
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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 57321-93-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

57321-93-4 / 3-methyl-1,4-dioxane-2,5-dione

Standard CAS: 57321-93-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57321-93-4
Multi CAS
No
Molecular Formula
C5H6O4
Molecular Weight
130.100000
Exact Mass
130.026609
InChI
InChI=1S/C5H6O4/c1-3-5(7)8-2-4(6)9-3/h3H,2H2,1H3
InChIKey
MVXNGTMKSZHHCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.6
H-bond acceptors
4
Molar refractivity
26.51
TPSA
52.6

LogP / Solubility

WLOGP
-0.53
MLOGP
-0.47
XLogP3
0.2
Consensus LogP
-0.27
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
-0.25
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.07
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.89

Drug-likeness / Medicinal Chemistry

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

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