![CAS 852554-13-3 tert-butyl 6-tosyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/852554-13-3.gif)
CAS RN: 852554-13-3
tert-butyl 6-tosyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-193566
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: ＞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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
852554-13-3 / tert-butyl 6-(4-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
Basic Information
CAS
852554-13-3
Multi CAS
No
Molecular Formula
C16H22N2O4S
Molecular Weight
338.400000
Exact Mass
338.130028
InChI
InChI=1S/C16H22N2O4S/c1-11-5-7-12(8-6-11)23(20,21)18-13-9-17(10-14(13)18)15(19)22-16(2,3)4/h5-8,13-14H,9-10H2,1-4H3
InChIKey
KJCKSELTFQRCSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
85.59
TPSA
66.69
LogP / Solubility
WLOGP
1.99
MLOGP
1.77
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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