![CAS 956794-81-3 2,5-DIAZA-BICYCLO[2.2.2]OCTANE-2-CARBOXYLIC ACID BENZYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/956794-81-3.gif)
CAS RN: 956794-81-3
2,5-DIAZA-BICYCLO[2.2.2]OCTANE-2-CARBOXYLIC ACID BENZYL ESTER
- Product code: SSC-211247
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 |
956794-81-3 / benzyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate
Basic Information
CAS
956794-81-3
Multi CAS
No
Molecular Formula
C14H18N2O2
Molecular Weight
246.300000
Exact Mass
246.136828
InChI
InChI=1S/C14H18N2O2/c17-14(18-10-11-4-2-1-3-5-11)16-9-12-6-7-13(16)8-15-12/h1-5,12-13,15H,6-10H2
InChIKey
BLRRVAJWVRVYFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.15
TPSA
41.57
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
1.6
Consensus LogP
1.64
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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