CAS RN: 1357352-31-8
2-(1-Benzyl-Piperidin-3-Yl)-3-Nitro-Propionic Acid Ethyl Ester
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.20250808 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1357352-31-8
- Purity/Analytical Methods: >99.0%
1357352-31-8 / ethyl 2-(1-benzylpiperidin-3-yl)-3-nitropropanoate
Basic Information
CAS
1357352-31-8
Multi CAS
No
Molecular Formula
C17H24N2O4
Molecular Weight
320.400000
Exact Mass
320.173607
SMILES
CCOC(=O)C(C[N+](=O)[O-])C1CCCN(C1)CC2=CC=CC=C2
InChI
InChI=1S/C17H24N2O4/c1-2-23-17(20)16(13-19(21)22)15-9-6-10-18(12-15)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3
InChIKey
IGSPOQYRPVORNS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
86.43
TPSA
72.68
LogP / Solubility
WLOGP
2.35
MLOGP
2.09
XLogP3
2.5
Consensus LogP
2.31
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.54
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)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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