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CAS 17499-68-2 Tetrakis(trifluoro-2,4-pentanedionato)zirconium(IV) molecular structure lightbox
CAS RN: 17499-68-2

Tetrakis(trifluoro-2,4-pentanedionato)zirconium(IV)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250205 250mg In stock Shanghai Inquiry
  • Product code: ICTT0747
  • Purity/Analytical Methods: >98.0%(T)
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17499-68-2 / tetrakis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);zirconium

Standard CAS: 17499-68-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17499-68-2
Multi CAS
No
Molecular Formula
C20H20F12O8Zr
Molecular Weight
707.600000
Exact Mass
706.001354
SMILES
C/C(=C/C(=O)C(F)(F)F)/O.C/C(=C/C(=O)C(F)(F)F)/O.C/C(=C/C(=O)C(F)(F)F)/O.C/C(=C/C(=O)C(F)(F)F)/O.[Zr]
InChI
InChI=1S/4C5H5F3O2.Zr/c4*1-3(9)2-4(10)5(6,7)8;/h4*2,9H,1H3;/b4*3-2-;
InChIKey
XRKUYOHMXDWEPJ-SFFXPQKJSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
109.79
TPSA
149.2

LogP / Solubility

WLOGP
6.32
MLOGP
5.62
XLogP3
6.32
Consensus LogP
6.09
Log S (ESOL)
-7.94
Class (ESOL)
Insoluble
Log S (Ali)
-9.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.98
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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