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CAS 1447713-71-4 (3-fluoro-4-((4-Methylpiperazin-1-yl)sulfonyl)phenyl)boronic acid molecular structure lightbox
CAS RN: 1447713-71-4

(3-fluoro-4-((4-Methylpiperazin-1-yl)sulfonyl)phenyl)boronic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260112 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1447713-71-4
  • Purity/Analytical Methods: >99.0%
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1447713-71-4 / [3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]boronic acid

Standard CAS: 1447713-71-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1447713-71-4
Multi CAS
No
Molecular Formula
C11H16BFN2O4S
Molecular Weight
302.130000
Exact Mass
302.090787
SMILES
B(C1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)C)F)(O)O
InChI
InChI=1S/C11H16BFN2O4S/c1-14-4-6-15(7-5-14)20(18,19)11-3-2-9(12(16)17)8-10(11)13/h2-3,8,16-17H,4-7H2,1H3
InChIKey
VCJDQZKWLFXGLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
72.48
TPSA
81.08

LogP / Solubility

WLOGP
-1.56
MLOGP
-1.36
XLogP3
-1.56
Consensus LogP
-1.49
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.67

Drug-likeness / Medicinal Chemistry

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

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