CAS RN: 331652-58-5
3,5-Dimethyl-1-(4-nitrophenyl)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.20251007 | 25mg / 50mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS331652-58-5
- Purity/Analytical Methods: >99.0%
331652-58-5 / 3,5-dimethyl-1-(4-nitrophenyl)piperazine
Basic Information
CAS
331652-58-5
Multi CAS
No
Molecular Formula
C12H17N3O2
Molecular Weight
235.280000
Exact Mass
235.132077
InChI
InChI=1S/C12H17N3O2/c1-9-7-14(8-10(2)13-9)11-3-5-12(6-4-11)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3
InChIKey
UBLZWKCJZSDBGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.37
TPSA
58.41
LogP / Solubility
WLOGP
1.78
MLOGP
1.57
XLogP3
2.1
Consensus LogP
1.82
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately 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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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