CAS RN: 1025728-56-6
Umicore M71 SIMes
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1025728-56-6
- Purity/Analytical Methods: >99.0%
1025728-56-6 / [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methylidene]ruthenium
M71-S1Pr | SCHEMBL29555402 | H83895
Basic Information
CAS
1025728-56-6
Multi CAS
No
Molecular Formula
C33H38Cl2F3N3O2Ru
Molecular Weight
737.600000
Exact Mass
737.133658
SMILES
CC1=CC(=C(C(=C1)C)N2CCN(C2=[Ru](=CC3=C(C=CC(=C3)NC(=O)C(F)(F)F)OC(C)C)(Cl)Cl)C4=C(C=C(C=C4C)C)C)C
InChI
InChI=1S/C21H26N2.C12H12F3NO2.2ClH.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;1-7(2)18-10-5-4-9(6-8(10)3)16-11(17)12(13,14)15;;;/h9-12H,7-8H2,1-6H3;3-7H,1-2H3,(H,16,17);2*1H;/q;;;;+2/p-2
InChIKey
TUXRUOWNSPNNTK-UHFFFAOYSA-L
Synonyms
M71-S1Pr
SCHEMBL29555402
H83895
Dichloro[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene][(2-isopropoxy)(5-trifluoroacetamido)benzylidene]ruthenium(II)
Dichloro[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene][(2-isopropoxy)(5-trifluoroacetamido)benzylidene]ruthenium(II), 97%
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
174.77
TPSA
44.81
LogP / Solubility
WLOGP
8.55
MLOGP
7.59
XLogP3
8.55
Consensus LogP
8.23
Log S (ESOL)
-9.71
Class (ESOL)
Insoluble
Log S (Ali)
-11.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.27
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)
-1.15
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5
Safety & Transport
Pictogram(s)
Flammable
Irritant
Signal
Danger
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids]
H302+H312+H332 (97.5%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
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]
Precautionary Statement Codes
P210, P240, P241, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, and P501
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