![CAS 1251021-71-2 (1R,6R)-rel-3-Boc-5,5-diMethyl-3,7-diazabicyclo[4.2.0]octane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251021-71-2.gif)
CAS RN: 1251021-71-2
(1R,6R)-rel-3-Boc-5,5-diMethyl-3,7-diazabicyclo[4.2.0]octane
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250801 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1251021-71-2
- Purity/Analytical Methods: >99.0%
1251021-71-2 / tert-butyl (1R,6R)-5,5-dimethyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate
Basic Information
CAS
1251021-71-2
Multi CAS
No
Molecular Formula
C13H24N2O2
Molecular Weight
240.340000
Exact Mass
240.183778
SMILES
CC1(CN(C[C@@H]2[C@H]1NC2)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-7-9-6-14-10(9)13(4,5)8-15/h9-10,14H,6-8H2,1-5H3/t9-,10-/m1/s1
InChIKey
JHFGTUJMJRBKRC-NXEZZACHSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.87
TPSA
41.57
LogP / Solubility
WLOGP
1.85
MLOGP
1.63
XLogP3
1.7
Consensus LogP
1.73
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.87
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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