![CAS 86014-80-4 3-(chloromethyl)-1-azabicyclo[2.2.2]octane hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/86014-80-4.gif)
CAS RN: 86014-80-4
3-(chloromethyl)-1-azabicyclo[2.2.2]octane hydrochloride
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS86014-80-4
- Purity/Analytical Methods: >99.0%
86014-80-4 / 3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride
Basic Information
CAS
86014-80-4
Multi CAS
No
Molecular Formula
C8H15CL2N
Molecular Weight
196.110000
Exact Mass
195.058155
InChI
InChI=1S/C8H14ClN.ClH/c9-5-8-6-10-3-1-7(8)2-4-10;/h7-8H,1-6H2;1H
InChIKey
HANURQCXXWCGHT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.62
TPSA
3.24
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.99
Consensus LogP
1.91
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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