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CAS 21557-13-1 1-(4-PHENYLPIPERAZIN-1-YL)ETHANONE molecular structure lightbox
CAS RN: 21557-13-1

1-(4-PHENYLPIPERAZIN-1-YL)ETHANONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251008 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS21557-13-1
  • Purity/Analytical Methods: >99.0%
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21557-13-1 / 1-(4-phenylpiperazin-1-yl)ethanone

Standard CAS: 21557-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21557-13-1
Multi CAS
No
Molecular Formula
C12H16N2O
Molecular Weight
204.270000
Exact Mass
204.126263
SMILES
CC(=O)N1CCN(CC1)C2=CC=CC=C2
InChI
InChI=1S/C12H16N2O/c1-11(15)13-7-9-14(10-8-13)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKey
YFBOBXSXWBMZCY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
60.91
TPSA
23.55

LogP / Solubility

WLOGP
1.36
MLOGP
1.19
XLogP3
1.3
Consensus LogP
1.28
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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