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CAS 19423-81-5 GADOLINIUM(III) CHLORIDE HEXAHYDRATE molecular structure lightbox
CAS RN: 19423-81-5

GADOLINIUM(III) CHLORIDE HEXAHYDRATE

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  • Product code: starshine_CAS19423-81-5
  • Purity/Analytical Methods: >99.0%
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19423-81-5 / gadolinium(3+);trichloride;hydrate

Standard CAS: 19423-81-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19423-81-5
Multi CAS
No
Molecular Formula
Cl3GdH2O
Molecular Weight
281.620000
Exact Mass
280.841230
SMILES
O.[Cl-].[Cl-].[Cl-].[Gd+3]
InChI
InChI=1S/3ClH.Gd.H2O/h3*1H;;1H2/q;;;+3;/p-3
InChIKey
SXVCBXHAHBCOMV-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
3.61
TPSA
31.5

LogP / Solubility

WLOGP
-9.81
MLOGP
-8.63
XLogP3
-9.81
Consensus LogP
-9.42
Log S (ESOL)
4.6
Class (ESOL)
Highly soluble
Log S (Ali)
5.22
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
6.65
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)
-11.4

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
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]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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