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CAS 1705578-38-6 potassium trifluoro(3-((3-nitrophenyl)amino)-3-oxopropyl)borate molecular structure lightbox
CAS RN: 1705578-38-6

potassium trifluoro(3-((3-nitrophenyl)amino)-3-oxopropyl)borate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260129 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1705578-38-6
  • Purity/Analytical Methods: >99.0%
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1705578-38-6 / potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide

Standard CAS: 1705578-38-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1705578-38-6
Multi CAS
No
Molecular Formula
C9H9BF3KN2O3
Molecular Weight
300.090000
Exact Mass
300.029538
SMILES
[B-](CCC(=O)NC1=CC(=CC=C1)[N+](=O)[O-])(F)(F)F.[K+]
InChI
InChI=1S/C9H9BF3N2O3.K/c11-10(12,13)5-4-9(16)14-7-2-1-3-8(6-7)15(17)18;/h1-3,6H,4-5H2,(H,14,16);/q-1;+1
InChIKey
KMLYLOGVVMNSRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.23
TPSA
72.24

LogP / Solubility

WLOGP
-0.23
MLOGP
-0.19
XLogP3
-0.23
Consensus LogP
-0.22
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-4.71

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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