![CAS 1054483-36-1 1-(4-Bromobenzyl)-3-[(tert-butyldimethylsilyl)oxy]azetidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1054483-36-1.gif)
CAS RN: 1054483-36-1
1-(4-Bromobenzyl)-3-[(tert-butyldimethylsilyl)oxy]azetidine
- Product code: SSC-007187
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 | Hong Kong | Inquiry |
1054483-36-1 / [1-[(4-bromophenyl)methyl]azetidin-3-yl]oxy-tert-butyl-dimethylsilane
1-(4-Bromobenzyl)-3-[(tert-butyldimethylsilyl)oxy]azetidine | C16H26BrNOSi | MFCD27935369
Basic Information
CAS
1054483-36-1
Multi CAS
No
Molecular Formula
C16H26BrNOSi
Molecular Weight
356.370000
Exact Mass
355.096700
SMILES
CC(C)(C)[Si](C)(C)OC1CN(C1)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C16H26BrNOSi/c1-16(2,3)20(4,5)19-15-11-18(12-15)10-13-6-8-14(17)9-7-13/h6-9,15H,10-12H2,1-5H3
InChIKey
OYCMLXAEEMSQIN-UHFFFAOYSA-N
Synonyms
1-(4-Bromobenzyl)-3-[(tert-butyldimethylsilyl)oxy]azetidine
C16H26BrNOSi
MFCD27935369
1-[(4-BROMOPHENYL)METHYL]-3-[(TERT-BUTYLDIMETHYLSILYL)OXY]AZETIDINE
1-(4-Bromobenzyl)-3-((tert-butyldimethylsilyl)oxy)azetidine
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
91.49
TPSA
12.47
LogP / Solubility
WLOGP
4.66
MLOGP
4.12
XLogP3
4.66
Consensus LogP
4.48
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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