![CAS 1251013-49-6 6-Aminomethyl-3-aza-3-Boc-bicyclo[3.1.1]heptane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251013-49-6.gif)
CAS RN: 1251013-49-6
6-Aminomethyl-3-aza-3-Boc-bicyclo[3.1.1]heptane
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250903 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251013-49-6
- Purity/Analytical Methods: >99.0%
1251013-49-6 / tert-butyl 6-(aminomethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
Basic Information
CAS
1251013-49-6
Multi CAS
No
Molecular Formula
C12H22N2O2
Molecular Weight
226.320000
Exact Mass
226.168128
SMILES
CC(C)(C)OC(=O)N1CC2CC(C1)C2CN
InChI
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-6-8-4-9(7-14)10(8)5-13/h8-10H,4-7,13H2,1-3H3
InChIKey
PEOLPCXJPIAKQS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.95
TPSA
55.56
LogP / Solubility
WLOGP
1.45
MLOGP
1.28
XLogP3
0.8
Consensus LogP
1.18
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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