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CAS 174-79-8 2,6-dioxaspiro[3.3]heptane molecular structure lightbox
CAS RN: 174-79-8

2,6-dioxaspiro[3.3]heptane

  • Product code: SSC-076370
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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 174-79-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

174-79-8 / 2,6-dioxaspiro[3.3]heptane

Standard CAS: 174-79-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174-79-8
Multi CAS
No
Molecular Formula
C5H8O2
Molecular Weight
100.120000
Exact Mass
100.052429
SMILES
C1C2(CO1)COC2
InChI
InChI=1S/C5H8O2/c1-5(2-6-1)3-7-4-5/h1-4H2
InChIKey
XQLZHIBLSSHZAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
H-bond acceptors
2
Molar refractivity
24.07
TPSA
18.46

LogP / Solubility

WLOGP
0.03
MLOGP
0.02
XLogP3
-0.4
Consensus LogP
-0.12
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.4
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.34
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)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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