![CAS 1417789-49-1 (1S,6R)-3-Boc-3,7-diazabicyclo[4.2.0]octane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB32563489(1).gif)
CAS RN: 1417789-49-1
(1S,6R)-3-Boc-3,7-diazabicyclo[4.2.0]octane
- Product code: SSC-052455
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 8
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 0.25g | >95% | 5 In Stock | Shanghai | Inquiry |
| 0.1g | -- | 2 In Stock | Beijing | Inquiry |
| 0.25g | -- | 2 In Stock | Beijing | Inquiry |
| 1g | -- | 2 In Stock | Beijing | Inquiry |
| 5g | >95% | 2 In Stock | Beijing | Inquiry |
| 1g | >95% | 1 In Stock | Hong Kong | Inquiry |
| 5g | -- | 1 In Stock | Beijing | Inquiry |
1417789-49-1 / tert-butyl (1S,6R)-3,7-diazabicyclo[4.2.0]octane-3-carboxylate
Basic Information
CAS
1417789-49-1
Multi CAS
No
Molecular Formula
C11H20N2O2
Molecular Weight
212.290000
Exact Mass
212.152478
SMILES
CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)CN2
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/t8-,9+/m0/s1
InChIKey
TUIAJQPTVCSWOB-DTWKUNHWSA-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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