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CAS 21091-98-5 (4-Methylpiperazin-1-yl)(4-nitrophenyl)Methanone molecular structure lightbox
CAS RN: 21091-98-5

(4-Methylpiperazin-1-yl)(4-nitrophenyl)Methanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260422 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21091-98-5
  • Purity/Analytical Methods: >99.0%
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21091-98-5 / (4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone

Standard CAS: 21091-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21091-98-5
Multi CAS
No
Molecular Formula
C12H15N3O3
Molecular Weight
249.270000
Exact Mass
249.111341
SMILES
CN1CCN(CC1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O3/c1-13-6-8-14(9-7-13)12(16)10-2-4-11(5-3-10)15(17)18/h2-5H,6-9H2,1H3
InChIKey
UMRXCSPRJVBXHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
66.5
TPSA
66.69

LogP / Solubility

WLOGP
0.98
MLOGP
0.87
XLogP3
0.2
Consensus LogP
0.68
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-3.54

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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