CAS RN: 1221715-90-7
tert-Butyl 3-((5-bromopentyl)oxy)azetidine-1-carboxylate
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.20260128 | 100mg / 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1221715-90-7
- Purity/Analytical Methods: >99.0%
1221715-90-7 / tert-butyl 3-(5-bromopentoxy)azetidine-1-carboxylate
Basic Information
CAS
1221715-90-7
Multi CAS
No
Molecular Formula
C13H24BrNO3
Molecular Weight
322.240000
Exact Mass
321.093960
SMILES
CC(C)(C)OC(=O)N1CC(C1)OCCCCCBr
InChI
InChI=1S/C13H24BrNO3/c1-13(2,3)18-12(16)15-9-11(10-15)17-8-6-4-5-7-14/h11H,4-10H2,1-3H3
InChIKey
FQOPKKIVAHQFPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.92
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
75.19
TPSA
38.77
LogP / Solubility
WLOGP
3.19
MLOGP
2.82
XLogP3
2.6
Consensus LogP
2.87
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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