CAS RN: 414880-35-6
1-ETHYL-4-(4-NITROBENZYL)PIPERAZINE
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.20260328 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS414880-35-6
- Purity/Analytical Methods: >99.0%
414880-35-6 / 1-ethyl-4-[(4-nitrophenyl)methyl]piperazine
Basic Information
CAS
414880-35-6
Multi CAS
Yes
Molecular Formula
C13H19N3O2
Molecular Weight
249.310000
Exact Mass
249.147727
InChI
InChI=1S/C13H19N3O2/c1-2-14-7-9-15(10-8-14)11-12-3-5-13(6-4-12)16(17)18/h3-6H,2,7-11H2,1H3
InChIKey
LEJUIMZPXQQQPP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
70.49
TPSA
49.62
LogP / Solubility
WLOGP
1.73
MLOGP
1.53
XLogP3
1.8
Consensus LogP
1.69
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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