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CAS 4454-16-4 NICKEL 2-ETHYLHEXANOATE molecular structure lightbox
CAS RN: 4454-16-4

NICKEL 2-ETHYLHEXANOATE

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4 package records0 with current stock1 grade group
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Batchno.20260325 100g Out of stock Inquiry
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  • Product code: starshine_CAS4454-16-4
  • Purity/Analytical Methods: >99.0%
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4454-16-4 / 2-ethylhexanoic acid;nickel

Standard CAS: 4454-16-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4454-16-4
Multi CAS
Yes
Molecular Formula
C8H16INO2
Molecular Weight
202.900000
Exact Mass
202.050371
InChI
InChI=1S/2C8H16O2.Ni/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
InChIKey
UVPKUTPZWFHAHY-UHFFFAOYSA-L

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.94
TPSA
37.3

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.28
Consensus LogP
2.19
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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