CAS RN: 52321-18-3
2-Methyl-2,5-diazabicyclo(2.2.2)octane dihydrochloride
- Product code: SSC-159424
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
52321-18-3 / 2-methyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride
Basic Information
CAS
52321-18-3
Multi CAS
Yes
Molecular Formula
C7H16CL2N2
Molecular Weight
199.120000
Exact Mass
198.069054
InChI
InChI=1S/C7H14N2.2ClH/c1-9-5-6-2-3-7(9)4-8-6;;/h6-8H,2-5H2,1H3;2*1H
InChIKey
RXNQETQSWLPAFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.94
TPSA
15.27
LogP / Solubility
WLOGP
0.9
MLOGP
0.79
XLogP3
0.9
Consensus LogP
0.86
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
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)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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