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CAS 49563-87-3 1,4-Diazabicyclo[2.2.2]octane Dihydrochloride molecular structure lightbox
CAS RN: 49563-87-3

1,4-Diazabicyclo[2.2.2]octane Dihydrochloride

  • Product code: SSC-155779
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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 49563-87-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

49563-87-3 / 1,4-diazabicyclo[2.2.2]octane;dihydrochloride

Standard CAS: 49563-87-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
49563-87-3
Multi CAS
No
Molecular Formula
C6H14CL2N2
Molecular Weight
185.090000
Exact Mass
184.053404
InChI
InChI=1S/C6H12N2.2ClH/c1-2-8-5-3-7(1)4-6-8;;/h1-6H2;2*1H
InChIKey
FXNCMDQKBKIDGU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.38
TPSA
6.48

LogP / Solubility

WLOGP
0.46
MLOGP
0.4
XLogP3
0.46
Consensus LogP
0.44
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
Class (SILICOS-IT)
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)
-3.52

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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