![CAS 1250997-08-0 6-AMino-3-aza-bicyclo[3.1.1]heptane-3-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1250997-08-0.gif)
CAS RN: 1250997-08-0
6-AMino-3-aza-bicyclo[3.1.1]heptane-3-carboxylic acid tert-butyl ester
- Product code: SSC-029635
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: 0.1g, 0.25g, 1g
- Available purity: >97%
- 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.
1250997-08-0 / tert-butyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate
Basic Information
CAS
1250997-08-0
Multi CAS
No
Molecular Formula
C11H20N2O2
Molecular Weight
212.290000
Exact Mass
212.152478
SMILES
CC(C)(C)OC(=O)N1CC2CC(C1)C2N
InChI
InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-7-4-8(6-13)9(7)12/h7-9H,4-6,12H2,1-3H3
InChIKey
DGXZHHKGGSODLS-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
57.38
TPSA
55.56
LogP / Solubility
WLOGP
1.2
MLOGP
1.06
XLogP3
0.7
Consensus LogP
0.99
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
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)
-3.16
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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