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CAS 1212009-05-6 Umicore M73 SIPr molecular structure lightbox
CAS RN: 1212009-05-6

Umicore M73 SIPr

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  • Product code: starshine_CAS1212009-05-6
  • Purity/Analytical Methods: >99.0%
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1212009-05-6 / [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium

Hoveyda-Grubbs Catalyst M731 | SCHEMBL19347283 | Hoveyda-Grubbs Catalyst(R) M731

Standard CAS: 1212009-05-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1212009-05-6
Multi CAS
No
Molecular Formula
C42H59Cl2N3O3Ru
Molecular Weight
825.900000
Exact Mass
825.297688
SMILES
CC(C)COC(=O)NC1=CC(=C(C=C1)OC(C)C)C=[Ru](=C2N(CCN2C3=C(C=CC=C3C(C)C)C(C)C)C4=C(C=CC=C4C(C)C)C(C)C)(Cl)Cl
InChI
InChI=1S/C27H38N2.C15H21NO3.2ClH.Ru/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-10(2)9-18-15(17)16-13-6-7-14(12(5)8-13)19-11(3)4;;;/h9-14,18-21H,15-16H2,1-8H3;5-8,10-11H,9H2,1-4H3,(H,16,17);2*1H;/q;;;;+2/p-2
InChIKey
HUXGPCXOYBIUSS-UHFFFAOYSA-L
Synonyms
Hoveyda-Grubbs Catalyst M731 SCHEMBL19347283 Hoveyda-Grubbs Catalyst(R) M731 Dichloro[1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene][(5-isobutoxycarbonylamino)-(2-isopropoxy)benzylidene]ruthenium(II) [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
1
Molar refractivity
217.83
TPSA
54.04

LogP / Solubility

WLOGP
11.9
MLOGP
10.55
XLogP3
11.9
Consensus LogP
11.45
Log S (ESOL)
-11.93
Class (ESOL)
Insoluble
Log S (Ali)
-14.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.34
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)
0.69

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (97.4%): 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] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
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, and P501

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