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CAS 13450-84-5 GADOLINIUM(III) CHLORIDE HEXAHYDRATE molecular structure lightbox
CAS RN: 13450-84-5

GADOLINIUM(III) CHLORIDE HEXAHYDRATE

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  • Product code: starshine_CAS13450-84-5
  • Purity/Analytical Methods: >99.0%
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13450-84-5 / gadolinium(3+);trichloride;hexahydrate

Standard CAS: 13450-84-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13450-84-5
Multi CAS
No
Molecular Formula
Cl3GdH12O6
Molecular Weight
371.700000
Exact Mass
370.894060
SMILES
O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Gd+3]
InChI
InChI=1S/3ClH.Gd.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3
InChIKey
PNYPSKHTTCTAMD-UHFFFAOYSA-K

Physical Properties

Physical Description
Deliquescent solid; [Merck Index] Light gray solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
10
H-bond acceptors
9
H-bond donors
6
Molar refractivity
21.68
TPSA
189

LogP / Solubility

WLOGP
-13.94
MLOGP
-12.24
XLogP3
-13.94
Consensus LogP
-13.37
Log S (ESOL)
6.64
Class (ESOL)
Highly soluble
Log S (Ali)
7.45
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
9.49
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)
-14.88

Drug-likeness / Medicinal Chemistry

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

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 (90.5%): 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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