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CAS 53619-11-7 1,4-diazabicyclo[3.2.2]nonan-3-one molecular structure lightbox
CAS RN: 53619-11-7

1,4-diazabicyclo[3.2.2]nonan-3-one

  • Product code: SSC-160993
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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, 1g, 5g, 10g
  • 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 53619-11-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry

53619-11-7 / 1,4-diazabicyclo[3.2.2]nonan-3-one

Standard CAS: 53619-11-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53619-11-7
Multi CAS
No
Molecular Formula
C7H12N2O
Molecular Weight
140.180000
Exact Mass
140.094963
InChI
InChI=1S/C7H12N2O/c10-7-5-9-3-1-6(8-7)2-4-9/h6H,1-5H2,(H,8,10)
InChIKey
VCIKVHACZDLJCT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.6
TPSA
32.34

LogP / Solubility

WLOGP
-0.42
MLOGP
-0.38
XLogP3
-0.1
Consensus LogP
-0.3
Log S (ESOL)
-0.44
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.22
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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