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CAS 19598-90-4 GADOLINIUM NITRATE HEXAHYDRATE molecular structure lightbox
CAS RN: 19598-90-4

GADOLINIUM NITRATE HEXAHYDRATE

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  • Product code: starshine_CAS19598-90-4
  • Purity/Analytical Methods: >99.0%
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19598-90-4 / gadolinium(3+);trinitrate;hexahydrate

Standard CAS: 19598-90-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
19598-90-4
Multi CAS
No
Molecular Formula
GdH12N3O15
Molecular Weight
451.360000
Exact Mass
451.950950
SMILES
[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Gd+3]
InChI
InChI=1S/Gd.3NO3.6H2O/c;3*2-1(3)4;;;;;;/h;;;;6*1H2/q+3;3*-1;;;;;;
InChIKey
XWFVFZQEDMDSET-UHFFFAOYSA-N

Physical Properties

Physical Description
Deliquescent crystals; Soluble in water; [Merck Index]
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
H-bond acceptors
9
H-bond donors
6
Molar refractivity
52.77
TPSA
387.6

LogP / Solubility

WLOGP
-5.67
MLOGP
-4.96
XLogP3
-5.67
Consensus LogP
-5.43
Log S (ESOL)
0.93
Class (ESOL)
Highly soluble
Log S (Ali)
0.83
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.11
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Oxidizer Irritant
Signal
Danger
GHS Hazard Statements
H272 (100%): May intensify fire; oxidizer [Danger Oxidizing liquids; Oxidizing solids] H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P220, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501

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