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CAS 1539447-43-2 4-[(4-amino-3-fluorophenyl)methyl]-1-methylpiperazin-2-one molecular structure lightbox
CAS RN: 1539447-43-2

4-[(4-amino-3-fluorophenyl)methyl]-1-methylpiperazin-2-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250414 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1539447-43-2
  • Purity/Analytical Methods: >99.0%
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1539447-43-2 / 4-[(4-amino-3-fluorophenyl)methyl]-1-methylpiperazin-2-one

Standard CAS: 1539447-43-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1539447-43-2
Multi CAS
No
Molecular Formula
C12H16FN3O
Molecular Weight
237.270000
Exact Mass
237.127740
SMILES
CN1CCN(CC1=O)CC2=CC(=C(C=C2)N)F
InChI
InChI=1S/C12H16FN3O/c1-15-4-5-16(8-12(15)17)7-9-2-3-11(14)10(13)6-9/h2-3,6H,4-5,7-8,14H2,1H3
InChIKey
GJOBMHCBAKCGHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.73
TPSA
49.57

LogP / Solubility

WLOGP
0.68
MLOGP
0.6
XLogP3
0.5
Consensus LogP
0.59
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-3.68

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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