CAS RN: 1434142-16-1
1-benzyl 3-ethyl 3-aminoazetidine-1,3-dicarboxylate
- Product code: SSC-054875
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1434142-16-1 / 1-O-benzyl 3-O-ethyl 3-aminoazetidine-1,3-dicarboxylate
Basic Information
CAS
1434142-16-1
Multi CAS
No
Molecular Formula
C14H18N2O4
Molecular Weight
278.300000
Exact Mass
278.126657
SMILES
CCOC(=O)C1(CN(C1)C(=O)OCC2=CC=CC=C2)N
InChI
InChI=1S/C14H18N2O4/c1-2-19-12(17)14(15)9-16(10-14)13(18)20-8-11-6-4-3-5-7-11/h3-7H,2,8-10,15H2,1H3
InChIKey
DTJQQAMSJAVYLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
71.75
TPSA
81.86
LogP / Solubility
WLOGP
0.9
MLOGP
0.8
XLogP3
0.6
Consensus LogP
0.77
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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