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CAS 1031262-71-1 Umicore M51 molecular structure lightbox
CAS RN: 1031262-71-1

Umicore M51

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  • Product code: starshine_CAS1031262-71-1
  • Purity/Analytical Methods: >99.0%
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1031262-71-1 / [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium

[1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro[[2-(2-oxopropoxy)phenyl]methylene]ruthenium(II) | (1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro((2-(2-oxopropoxy)phenyl)methylene)ruthenium(II) | RefChem:391343

Standard CAS: 1031262-71-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1031262-71-1
Multi CAS
No
Molecular Formula
C32H38Cl2N2O2Ru
Molecular Weight
654.600000
Exact Mass
654.135374
SMILES
CC1=CC(=C(C(=C1)C)N2CCN(C2=[Ru](=CC3=CC=CC=C3OC(C)C(=O)C)(Cl)Cl)C4=C(C=C(C=C4C)C)C)C
InChI
InChI=1S/C21H26N2.C11H12O2.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-8-6-4-5-7-11(8)13-10(3)9(2)12;;;/h9-12H,7-8H2,1-6H3;1,4-7,10H,2-3H3;2*1H;/q;;;;+2/p-2
InChIKey
HWROXMUMAOVDMX-UHFFFAOYSA-L
Synonyms
[1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro[[2-(2-oxopropoxy)phenyl]methylene]ruthenium(II) (1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro((2-(2-oxopropoxy)phenyl)methylene)ruthenium(II) RefChem:391343 664-474-6 Umicore M51

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.34
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
165.09
TPSA
32.78

LogP / Solubility

WLOGP
7.62
MLOGP
6.76
XLogP3
7.62
Consensus LogP
7.33
Log S (ESOL)
-8.64
Class (ESOL)
Insoluble
Log S (Ali)
-10.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.3

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312 (97.4%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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