CAS RN: 1236144-51-6
1-benzyl 3-tert-butyl azetidine-1,3-dicarboxylate
- Product code: SSC-027353
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: >97%
- 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 | >97% | 0 Out of Stock | Hong Kong | Inquiry |
1236144-51-6 / 1-O-benzyl 3-O-tert-butyl azetidine-1,3-dicarboxylate
Basic Information
CAS
1236144-51-6
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CC(C)(C)OC(=O)C1CN(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-14(18)13-9-17(10-13)15(19)20-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKey
MBELYSROOPOIIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
77.54
TPSA
55.84
LogP / Solubility
WLOGP
2.6
MLOGP
2.3
XLogP3
2.2
Consensus LogP
2.37
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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