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CAS 18960-54-8 Cerium(IV) tetramethylheptanedionate molecular structure lightbox
CAS RN: 18960-54-8

Cerium(IV) tetramethylheptanedionate

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  • Product code: LINC889039
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18960-54-8 / cerium;tetrakis(2,2,6,6-tetramethylheptane-3,5-dione)

Standard CAS: 18960-54-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18960-54-8
Multi CAS
No
Molecular Formula
C44H80CeO8
Molecular Weight
877.200000
Exact Mass
876.490770
SMILES
CC(C)(C)C(=O)CC(=O)C(C)(C)C.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CC(C)(C)C(=O)CC(=O)C(C)(C)C.[Ce]
InChI
InChI=1S/4C11H20O2.Ce/c4*1-10(2,3)8(12)7-9(13)11(4,5)6;/h4*7H2,1-6H3;
InChIKey
JPCVCRISNDSDBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Fraction Csp3
0.82
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
214.16
TPSA
136.56

LogP / Solubility

WLOGP
10.43
MLOGP
9.26
XLogP3
10.43
Consensus LogP
10.04
Log S (ESOL)
-11.32
Class (ESOL)
Insoluble
Log S (Ali)
-14.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.98
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-0.67

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (36.7%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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