![CAS 86732-22-1 3-Benzyl-3,7-diazabicyclo[3.3.0]octane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/86732-22-1.gif)
CAS RN: 86732-22-1
3-Benzyl-3,7-diazabicyclo[3.3.0]octane
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: starshine_CAS86732-22-1
- Purity/Analytical Methods: >99.0%
86732-22-1 / 5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
Basic Information
CAS
86732-22-1
Multi CAS
No
Molecular Formula
C13H18N2
Molecular Weight
202.300000
Exact Mass
202.146999
InChI
InChI=1S/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-14-7-13(12)10-15/h1-5,12-14H,6-10H2
InChIKey
AOBSJQWEYXEPBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.57
TPSA
15.27
LogP / Solubility
WLOGP
1.34
MLOGP
1.18
XLogP3
1.4
Consensus LogP
1.31
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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