![CAS 1392804-11-3 1-(Boc-aminomethyl)-2-azabicyclo[3.1.1]heptane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1392804-11-3.gif)
CAS RN: 1392804-11-3
1-(Boc-aminomethyl)-2-azabicyclo[3.1.1]heptane
- Product code: SSC-049725
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 |
1392804-11-3 / tert-butyl N-(2-azabicyclo[3.1.1]heptan-1-ylmethyl)carbamate
Basic Information
CAS
1392804-11-3
Multi CAS
No
Molecular Formula
C12H22N2O2
Molecular Weight
226.320000
Exact Mass
226.168128
SMILES
CC(C)(C)OC(=O)NCC12CC(C1)CCN2
InChI
InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)13-8-12-6-9(7-12)4-5-14-12/h9,14H,4-8H2,1-3H3,(H,13,15)
InChIKey
GHVNTNNVOUVBBI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.31
TPSA
50.36
LogP / Solubility
WLOGP
1.65
MLOGP
1.46
XLogP3
1.3
Consensus LogP
1.47
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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