CAS RN: 1021418-53-0
(+/-)-2-(3-PYRIDINYL)-1-AZABICYCLO(2.2.2)OCTANE DIHYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260114 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1021418-53-0
- Purity/Analytical Methods: >99.0%
1021418-53-0 / 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride
RJR 2429 dihydrochloride | RJR 2429 (dihydrochloride) | (+/-)-2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octanedihydrochloride
Basic Information
CAS
1021418-53-0
Multi CAS
Yes
Molecular Formula
C12H18Cl2N2
Molecular Weight
261.190000
Exact Mass
260.084704
SMILES
C1CN2CCC1CC2C3=CN=CC=C3.Cl.Cl
InChI
InChI=1S/C12H16N2.2ClH/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10;;/h1-2,5,9-10,12H,3-4,6-8H2;2*1H
InChIKey
PIUNXHHZRIUBOV-UHFFFAOYSA-N
Synonyms
RJR 2429 dihydrochloride
RJR 2429 (dihydrochloride)
(+/-)-2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octanedihydrochloride
RJR-2429 dihydrochloride
(+/-)-2-(3-PYRIDINYL)-1-AZABICYCLO[2.2.2]OCTANE DIHYDROCHLORIDE
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.39
TPSA
16.13
LogP / Solubility
WLOGP
3.08
MLOGP
2.72
XLogP3
3.08
Consensus LogP
2.96
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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