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CAS 1705578-24-0 potassium trifluoro(3-((4-fluorophenyl)amino)-3-oxopropyl)borate molecular structure lightbox
CAS RN: 1705578-24-0

potassium trifluoro(3-((4-fluorophenyl)amino)-3-oxopropyl)borate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260215 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1705578-24-0
  • Purity/Analytical Methods: >99.0%
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1705578-24-0 / potassium trifluoro-[3-(4-fluoroanilino)-3-oxopropyl]boranuide

Standard CAS: 1705578-24-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1705578-24-0
Multi CAS
No
Molecular Formula
C9H9BF4KNO
Molecular Weight
273.080000
Exact Mass
273.035038
SMILES
[B-](CCC(=O)NC1=CC=C(C=C1)F)(F)(F)F.[K+]
InChI
InChI=1S/C9H9BF4NO.K/c11-7-1-3-8(4-2-7)15-9(16)5-6-10(12,13)14;/h1-4H,5-6H2,(H,15,16);/q-1;+1
InChIKey
QBCVDRKZBBJBSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.53
TPSA
29.1

LogP / Solubility

WLOGP
0.01
MLOGP
0.01
XLogP3
0.01
Consensus LogP
0.01
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
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)
-4.38

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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