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CAS 103470-68-4 YTTRIUM(III) 2-ETHYLHEXANOATE, 10% W/V IN N-HEXANE molecular structure lightbox
CAS RN: 103470-68-4

YTTRIUM(III) 2-ETHYLHEXANOATE, 10% W/V IN N-HEXANE

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  • Product code: starshine_CAS103470-68-4
  • Purity/Analytical Methods: >99.0%
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103470-68-4 / tris(2-ethylhexanoate);yttrium(3+)

yttrium 2-ethylhexanoate | RefChem:904733 | 624-488-5

Standard CAS: 103470-68-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103470-68-4
Multi CAS
No
Molecular Formula
C24H45O6Y
Molecular Weight
518.500000
Exact Mass
518.227452
SMILES
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Y+3]
InChI
InChI=1S/3C8H16O2.Y/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
InChIKey
AGOMHFKGCMKLDA-UHFFFAOYSA-K
Synonyms
yttrium 2-ethylhexanoate RefChem:904733 624-488-5 Yttrium(III) 2-ethylhexanoate 2-ethylhexanoate;yttrium(3+)

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.88
Rotatable bonds
15
H-bond acceptors
6
Molar refractivity
114.94
TPSA
120.39

LogP / Solubility

WLOGP
2.86
MLOGP
2.55
XLogP3
2.86
Consensus LogP
2.76
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble

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)
-3.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H360D (36.1%): May damage the unborn child [Danger Reproductive toxicity] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P203, P280, P318, P405, and P501

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