![CAS 1002556-21-9 [5-(4-Methyl-piperazin-1-yl)-2-nitro-phenyl]-methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1002556-21-9.gif)
CAS RN: 1002556-21-9
[5-(4-Methyl-piperazin-1-yl)-2-nitro-phenyl]-methanol
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.20250105 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1002556-21-9
- Purity/Analytical Methods: >99.0%
1002556-21-9 / [5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
[5-(4-Methyl-piperazin-1-yl)-2-nitro-phenyl]-methanol | (5-(4-Methylpiperazin-1-yl)-2-nitrophenyl)methanol | [5-(4-Methylpiperazin-1-yl)-2-nitrophenyl]methanol
Basic Information
CAS
1002556-21-9
Multi CAS
No
Molecular Formula
C12H17N3O3
Molecular Weight
251.280000
Exact Mass
251.126991
SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])CO
InChI
InChI=1S/C12H17N3O3/c1-13-4-6-14(7-5-13)11-2-3-12(15(17)18)10(8-11)9-16/h2-3,8,16H,4-7,9H2,1H3
InChIKey
BAZVIKBIAQXZTM-UHFFFAOYSA-N
Synonyms
[5-(4-Methyl-piperazin-1-yl)-2-nitro-phenyl]-methanol
(5-(4-Methylpiperazin-1-yl)-2-nitrophenyl)methanol
[5-(4-Methylpiperazin-1-yl)-2-nitrophenyl]methanol
SCHEMBL22634636
DB-154609
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.73
TPSA
69.85
LogP / Solubility
WLOGP
0.84
MLOGP
0.74
XLogP3
0.8
Consensus LogP
0.79
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-3.66
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
Yes
Synthetic Accessibility
1.5
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