CAS RN: 1391077-73-8
1-tert-butyl 2-ethyl 2-methylazetidine-1,2-dicarboxylate
- Product code: SSC-049274
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 |
1391077-73-8 / 1-O-tert-butyl 2-O-ethyl 2-methylazetidine-1,2-dicarboxylate
Basic Information
CAS
1391077-73-8
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
CCOC(=O)C1(CCN1C(=O)OC(C)(C)C)C
InChI
InChI=1S/C12H21NO4/c1-6-16-9(14)12(5)7-8-13(12)10(15)17-11(2,3)4/h6-8H2,1-5H3
InChIKey
SGPDJLPHUZYXCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
62.6
TPSA
55.84
LogP / Solubility
WLOGP
1.95
MLOGP
1.72
XLogP3
1.8
Consensus LogP
1.82
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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