![CAS 29924-68-3 1,4-Diazabicyclo[2.2.2]octane-2-carboxylicacid,methylester(8CI,9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/29924-68-3.gif)
CAS RN: 29924-68-3
1,4-Diazabicyclo[2.2.2]octane-2-carboxylicacid,methylester(8CI,9CI)
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- Product code: starshine_CAS29924-68-3
- Purity/Analytical Methods: >99.0%
29924-68-3 / methyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate
Basic Information
CAS
29924-68-3
Multi CAS
No
Molecular Formula
C8H14N2O2
Molecular Weight
170.210000
Exact Mass
170.105528
InChI
InChI=1S/C8H14N2O2/c1-12-8(11)7-6-9-2-4-10(7)5-3-9/h7H,2-6H2,1H3
InChIKey
BBOJEHFYOZAAQC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
43.82
TPSA
32.78
LogP / Solubility
WLOGP
-0.84
MLOGP
-0.74
XLogP3
-0.2
Consensus LogP
-0.59
Log S (ESOL)
-0.3
Class (ESOL)
Very soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.19
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)
-4.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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