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CAS 505-22-6 1,3-Dioxane molecular structure lightbox
CAS RN: 505-22-6

1,3-Dioxane

  • Product code: SSC-157042
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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: 100g
  • 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 505-22-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Beijing Inquiry

505-22-6 / 1,3-dioxane

Standard CAS: 505-22-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
505-22-6
Multi CAS
No
Molecular Formula
C4H8O2
Molecular Weight
88.110000
Exact Mass
88.052429
InChI
InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2
InChIKey
VDFVNEFVBPFDSB-UHFFFAOYSA-N

Physical Properties

Melting Point
-44 °F (NTP, 1992) -42 °C
Boiling Point
221 °F at 755 mmHg (NTP, 1992) 105 °C AT 755 MM HG
Density
1.0342 at 68 °F (NTP, 1992) - Denser than water; will sink 1.0342 AT 20 °C/4 °C
Physical Description
1,3-dioxane is a clear colorless liquid. (NTP, 1992) Colorless liquid; [CAMEO] Miscible in water; [HSDB]
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
1
H-bond acceptors
2
Molar refractivity
21.39
TPSA
18.46

LogP / Solubility

WLOGP
0.38
MLOGP
0.32
XLogP3
-0.2
Consensus LogP
0.17
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-0.56
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.55
Class (SILICOS-IT)
Very 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)
-2.99

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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