![CAS 251310-52-8 ETHYL 2-[1-(4-NITROPHENYL)-4-PIPERIDINYLIDENE]ACETATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3329966.gif)
CAS RN: 251310-52-8
ETHYL 2-[1-(4-NITROPHENYL)-4-PIPERIDINYLIDENE]ACETATE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260303 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS251310-52-8
- Purity/Analytical Methods: >99.0%
251310-52-8 / ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate
Basic Information
CAS
251310-52-8
Multi CAS
No
Molecular Formula
C15H18N2O4
Molecular Weight
290.310000
Exact Mass
290.126657
SMILES
CCOC(=O)C=C1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H18N2O4/c1-2-21-15(18)11-12-7-9-16(10-8-12)13-3-5-14(6-4-13)17(19)20/h3-6,11H,2,7-10H2,1H3
InChIKey
CWNPOEUWKAVXMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
79.26
TPSA
72.68
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
2.5
Consensus LogP
2.52
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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