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CAS 21312-41-4 (4-AMINO-PHENYL)-(4-ETHYL-PIPERAZIN-1-YL)-METHANONE molecular structure lightbox
CAS RN: 21312-41-4

(4-AMINO-PHENYL)-(4-ETHYL-PIPERAZIN-1-YL)-METHANONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260130 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21312-41-4
  • Purity/Analytical Methods: >99.0%
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21312-41-4 / (4-aminophenyl)-(4-ethylpiperazin-1-yl)methanone

Standard CAS: 21312-41-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21312-41-4
Multi CAS
No
Molecular Formula
C13H19N3O
Molecular Weight
233.310000
Exact Mass
233.152812
SMILES
CCN1CCN(CC1)C(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C13H19N3O/c1-2-15-7-9-16(10-8-15)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10,14H2,1H3
InChIKey
NSBYIXFHERKEPP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.87
TPSA
49.57

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
Consensus LogP
0.66
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-3.4

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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