CAS RN: 207569-13-9
NICKEL(II) HEXAFLUOROACETYLACETONATE HYDRATE
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS207569-13-9
- Purity/Analytical Methods: >99.0%
207569-13-9 / bis((E)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate
Basic Information
CAS
207569-13-9
Multi CAS
No
Molecular Formula
C10H6F12NiO5
Molecular Weight
492.830000
Exact Mass
491.937703
SMILES
C(=C(/O)\C(F)(F)F)\C(=O)C(F)(F)F.C(=C(/O)\C(F)(F)F)\C(=O)C(F)(F)F.O.[Ni]
InChI
InChI=1S/2C5H2F6O2.Ni.H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*1,12H;;1H2/b2*2-1+;;
InChIKey
ZMRNDHKCQORDPC-WOGKQDBSSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.27
TPSA
106.1
LogP / Solubility
WLOGP
3.42
MLOGP
3.04
XLogP3
3.42
Consensus LogP
3.29
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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