![CAS 885271-67-0 TERT-BUTYL 3,7-DIAZABICYCLO[4.2.0]OCTANE-3-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/885271-67-0.gif)
CAS RN: 885271-67-0
TERT-BUTYL 3,7-DIAZABICYCLO[4.2.0]OCTANE-3-CARBOXYLATE
- Product code: SSC-199319
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 | Beijing | Inquiry |
885271-67-0 / tert-butyl 3,7-diazabicyclo[4.2.0]octane-3-carboxylate
Basic Information
CAS
885271-67-0
Multi CAS
No
Molecular Formula
C11H20N2O2
Molecular Weight
212.290000
Exact Mass
212.152478
InChI
InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-4-9-8(7-13)6-12-9/h8-9,12H,4-7H2,1-3H3
InChIKey
TUIAJQPTVCSWOB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.7
TPSA
41.57
LogP / Solubility
WLOGP
1.22
MLOGP
1.07
XLogP3
0.9
Consensus LogP
1.06
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
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)
-3.15
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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![CAS 885271-73-8 TERT-BUTYL 3,7-DIAZABICYCLO[4.2.0]OCTANE-7-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/885271-73-8.gif)
