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CAS 2560-31-8 1-(4-FLUORO-PHENYL)-4-PIPERAZIN-1-YL-BUTAN-1-ONE molecular structure lightbox
CAS RN: 2560-31-8

1-(4-FLUORO-PHENYL)-4-PIPERAZIN-1-YL-BUTAN-1-ONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251025 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2560-31-8
  • Purity/Analytical Methods: >99.0%
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2560-31-8 / 1-(4-fluorophenyl)-4-piperazin-1-ylbutan-1-one

Standard CAS: 2560-31-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2560-31-8
Multi CAS
No
Molecular Formula
C14H19FN2O
Molecular Weight
250.310000
Exact Mass
250.148141
SMILES
C1CN(CCN1)CCCC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C14H19FN2O/c15-13-5-3-12(4-6-13)14(18)2-1-9-17-10-7-16-8-11-17/h3-6,16H,1-2,7-11H2
InChIKey
POWKNAVDGFNMSG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.27
TPSA
32.34

LogP / Solubility

WLOGP
1.69
MLOGP
1.5
XLogP3
1.4
Consensus LogP
1.53
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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)
-3.04

Drug-likeness / Medicinal Chemistry

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

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