CAS RN: 1227381-94-3
tert-Butyl 3-((3-bromopyridin-2-yl)oxy)azetidine-1-carboxylate
- Product code: SSC-025912
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 | Shanghai | Inquiry |
1227381-94-3 / tert-butyl 3-[(3-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate
Basic Information
CAS
1227381-94-3
Multi CAS
No
Molecular Formula
C13H17BrN2O3
Molecular Weight
329.190000
Exact Mass
328.042250
SMILES
CC(C)(C)OC(=O)N1CC(C1)OC2=C(C=CC=N2)Br
InChI
InChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(17)16-7-9(8-16)18-11-10(14)5-4-6-15-11/h4-6,9H,7-8H2,1-3H3
InChIKey
PTMREHLSIQVEMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
74.16
TPSA
51.66
LogP / Solubility
WLOGP
2.84
MLOGP
2.52
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 1227382-01-5 tert-Butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate oxalate molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
tert-Butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate oxalate
- CAS RN: 1227382-01-5
- Product Code: SSC-025913
-
-
7-Cbz-2,7-diaza-spiro[3.5]nonane hydrochloride
- CAS RN: 1227382-15-1
- Product Code: SSC-025916
-
-
6-((4-fluorophenyl)sulfonyl)-2-oxa-6-azaspiro[3.3]heptane
- CAS RN: 1227384-86-2
- Product Code: starshine_CAS1227384-86-2
- Purity/Analytical method: >99.0%
-
4,4′-([2,2′-Bipyridine]-4,4′-diyl)bis(N,N-diphenylaniline)
- CAS RN: 1227401-70-8
- Product Code: starshine_CAS1227401-70-8
- Purity/Analytical method: >99.0%
![CAS 1227382-01-5 tert-Butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate oxalate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1227382-01-5.gif)
![CAS 1227382-05-9 2-Boc-2,6-diazaspiro[3.5]nonane oxalate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1227382-05-9.gif)
![CAS 1227382-15-1 7-Cbz-2,7-diaza-spiro[3.5]nonane hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1227382-15-1.gif)
![CAS 1227384-86-2 6-((4-fluorophenyl)sulfonyl)-2-oxa-6-azaspiro[3.3]heptane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1227384-86-2.gif)
![CAS 1227401-70-8 4,4′-([2,2′-Bipyridine]-4,4′-diyl)bis(N,N-diphenylaniline) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1227401-70-8.gif)