![CAS 615575-67-2 (1r,4s,5s)-rel-5-acetyl-1-boc-2-azabicyclo[2.1.1]hexane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/615575-67-2.gif)
CAS RN: 615575-67-2
(1r,4s,5s)-rel-5-acetyl-1-boc-2-azabicyclo[2.1.1]hexane
- Product code: SSC-170490
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 |
615575-67-2 / tert-butyl (1R,4S,5S)-5-acetyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
Basic Information
CAS
615575-67-2
Multi CAS
Yes
Molecular Formula
C12H19NO3
Molecular Weight
225.280000
Exact Mass
225.136493
InChI
InChI=1S/C12H19NO3/c1-7(14)10-8-5-9(10)13(6-8)11(15)16-12(2,3)4/h8-10H,5-6H2,1-4H3/t8-,9-,10+/m1/s1
InChIKey
PKNQPQCDXARDCY-BBBLOLIVSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
59.01
TPSA
46.61
LogP / Solubility
WLOGP
1.83
MLOGP
1.61
XLogP3
1
Consensus LogP
1.48
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
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)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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