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CAS 76140-13-1 4-iodo-6-oxabicyclo[3.2.1]octan-7-one molecular structure lightbox
CAS RN: 76140-13-1

4-iodo-6-oxabicyclo[3.2.1]octan-7-one

  • Product code: SSC-185571
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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 76140-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

76140-13-1 / 4-iodo-6-oxabicyclo[3.2.1]octan-7-one

Standard CAS: 76140-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
76140-13-1
Multi CAS
No
Molecular Formula
C7H9IO2
Molecular Weight
252.050000
Exact Mass
251.964730
InChI
InChI=1S/C7H9IO2/c8-5-2-1-4-3-6(5)10-7(4)9/h4-6H,1-3H2
InChIKey
ALVFLEWPYOOJPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
H-bond acceptors
2
Molar refractivity
45.03
TPSA
26.3

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.8
Consensus LogP
1.55
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately 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)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5

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