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CAS 78503-68-1 3-Azabicyclo[4.1.0]heptan-4-one molecular structure lightbox
CAS RN: 78503-68-1

3-Azabicyclo[4.1.0]heptan-4-one

  • Product code: SSC-187890
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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: 0.25g
  • 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 78503-68-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

78503-68-1 / 3-azabicyclo[4.1.0]heptan-4-one

Standard CAS: 78503-68-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78503-68-1
Multi CAS
No
Molecular Formula
C6H9NO
Molecular Weight
111.140000
Exact Mass
111.068414
InChI
InChI=1S/C6H9NO/c8-6-2-4-1-5(4)3-7-6/h4-5H,1-3H2,(H,7,8)
InChIKey
KNWOHYJTPMZOHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
H-bond acceptors
1
H-bond donors
1
Molar refractivity
29.22
TPSA
29.1

LogP / Solubility

WLOGP
0.14
MLOGP
0.11
XLogP3
-0.1
Consensus LogP
0.05
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.57
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.5
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)
-3.3

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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