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CAS RN: 1392803-79-0
3-(5-BroMo-pyridin-3-yl)-azetidine- 1-carboxylic acid tert-butyl ester
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.20250313 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: SSC-049721
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1392803-79-0 / tert-butyl 3-(5-bromo-3-pyridinyl)azetidine-1-carboxylate
Basic Information
CAS
1392803-79-0
Multi CAS
No
Molecular Formula
C13H17BrN2O2
Molecular Weight
313.190000
Exact Mass
312.047340
SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=CC(=CN=C2)Br
InChI
InChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-7-10(8-16)9-4-11(14)6-15-5-9/h4-6,10H,7-8H2,1-3H3
InChIKey
DZRFCPPUTVBPAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
72.49
TPSA
42.43
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
2.3
Consensus LogP
2.76
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 1392804-11-3 1-(Boc-aminomethyl)-2-azabicyclo[3.1.1]heptane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1392804-11-3.gif)
![CAS 1392804-12-4 6-Thia-1-azaspiro[3.3]heptane 6,6-dioxide hemioxalate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1392804-12-4.gif)
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