CAS RN: 681004-49-9
1-Methyl-4-(2-Methyl-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 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS681004-49-9
- Purity/Analytical Methods: >99.0%
681004-49-9 / 1-methyl-4-(2-methyl-4-nitrophenyl)piperazine
Basic Information
CAS
681004-49-9
Multi CAS
Yes
Molecular Formula
C12H17N3O2
Molecular Weight
235.280000
Exact Mass
235.132077
InChI
InChI=1S/C12H17N3O2/c1-10-9-11(15(16)17)3-4-12(10)14-7-5-13(2)6-8-14/h3-4,9H,5-8H2,1-2H3
InChIKey
DUUNJNHSMBYVAY-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
Molar refractivity
67.54
TPSA
49.62
LogP / Solubility
WLOGP
1.66
MLOGP
1.46
XLogP3
2
Consensus LogP
1.71
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.98
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
1.5
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