CAS RN: 1417793-88-4
1-(3-Methoxy-4-nitro-phenyl)-3-Methyl-piperazine hydrochloride
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.20250906 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1417793-88-4
- Purity/Analytical Methods: >99.0%
1417793-88-4 / 1-(3-methoxy-4-nitrophenyl)-3-methylpiperazine;hydrochloride
Basic Information
CAS
1417793-88-4
Multi CAS
No
Molecular Formula
C12H18ClN3O3
Molecular Weight
287.740000
Exact Mass
287.103669
SMILES
CC1CN(CCN1)C2=CC(=C(C=C2)[N+](=O)[O-])OC.Cl
InChI
InChI=1S/C12H17N3O3.ClH/c1-9-8-14(6-5-13-9)10-3-4-11(15(16)17)12(7-10)18-2;/h3-4,7,9,13H,5-6,8H2,1-2H3;1H
InChIKey
PLAHBXXDYNHCFJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
76.57
TPSA
67.64
LogP / Solubility
WLOGP
1.82
MLOGP
1.62
XLogP3
1.82
Consensus LogP
1.75
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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