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CAS 1026156-06-8 3-Fluoro-4-(4-propylpiperazin-1-yl)aniline molecular structure lightbox
CAS RN: 1026156-06-8

3-Fluoro-4-(4-propylpiperazin-1-yl)aniline

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250219 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1026156-06-8
  • Purity/Analytical Methods: >99.0%
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1026156-06-8 / 3-fluoro-4-(4-propylpiperazin-1-yl)aniline

3-fluoro-4-(4-propylpiperazin-1-yl)aniline | CS-0113726 | E81415

Standard CAS: 1026156-06-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1026156-06-8
Multi CAS
No
Molecular Formula
C13H20FN3
Molecular Weight
237.320000
Exact Mass
237.164126
SMILES
CCCN1CCN(CC1)C2=C(C=C(C=C2)N)F
InChI
InChI=1S/C13H20FN3/c1-2-5-16-6-8-17(9-7-16)13-4-3-11(15)10-12(13)14/h3-4,10H,2,5-9,15H2,1H3
InChIKey
UZMHTNJFDRSJMT-UHFFFAOYSA-N
Synonyms
3-fluoro-4-(4-propylpiperazin-1-yl)aniline CS-0113726 E81415 3-fluoro-4-(4-propylpiperazin-1-yl)benzenamine F606914

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.76
TPSA
32.5

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
2.2
Consensus LogP
1.95
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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