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CAS 90392-05-5 1,3-Dioxane-2-carboxylicacid,ethylester(9CI) molecular structure lightbox
CAS RN: 90392-05-5

1,3-Dioxane-2-carboxylicacid,ethylester(9CI)

  • Product code: SSC-202903
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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 90392-05-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

90392-05-5 / ethyl 1,3-dioxane-2-carboxylate

Standard CAS: 90392-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
90392-05-5
Multi CAS
No
Molecular Formula
C7H12O4
Molecular Weight
160.170000
Exact Mass
160.073559
InChI
InChI=1S/C7H12O4/c1-2-9-6(8)7-10-4-3-5-11-7/h7H,2-5H2,1H3
InChIKey
XGUQXVJIBJLCQY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
36.94
TPSA
44.76

LogP / Solubility

WLOGP
0.31
MLOGP
0.27
XLogP3
0.5
Consensus LogP
0.36
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
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)
-3.48

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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