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CAS 1212008-99-5 Umicore M71 SIPr molecular structure lightbox
CAS RN: 1212008-99-5

Umicore M71 SIPr

  • Product code: SSC-022942
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1212008-99-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

1212008-99-5 / [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methylidene]ruthenium

(1,3-Bis (2,6-diisopropylphenyl)-2-imidazolidinyliden) dichloro ((2-isopropoxy) (5-trifluoroacetamido) benzyliden)) ruthenium(II) | [1,3-Bis (2,6-diisopropylphenyl)-2-imidazolidinyliden] dichloro [(2-isopropoxy) (5-trifluoroacetamido) benzyliden]] ruthenium(II) | RefChem:391335

Standard CAS: 1212008-99-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1212008-99-5
Multi CAS
Yes
Molecular Formula
C39H50Cl2F3N3O2Ru
Molecular Weight
821.800000
Exact Mass
821.227558
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N2CCN(C2=[Ru](=CC3=C(C=CC(=C3)NC(=O)C(F)(F)F)OC(C)C)(Cl)Cl)C4=C(C=CC=C4C(C)C)C(C)C
InChI
InChI=1S/C27H38N2.C12H12F3NO2.2ClH.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;1-7(2)18-10-5-4-9(6-8(10)3)16-11(17)12(13,14)15;;;/h9-14,18-21H,15-16H2,1-8H3;3-7H,1-2H3,(H,16,17);2*1H;/q;;;;+2/p-2
InChIKey
UKUOIAIRKSRWAN-UHFFFAOYSA-L
Synonyms
(1,3-Bis (2,6-diisopropylphenyl)-2-imidazolidinyliden) dichloro ((2-isopropoxy) (5-trifluoroacetamido) benzyliden)) ruthenium(II) [1,3-Bis (2,6-diisopropylphenyl)-2-imidazolidinyliden] dichloro [(2-isopropoxy) (5-trifluoroacetamido) benzyliden]] ruthenium(II) RefChem:391335 689-025-1 [1,3-Bis(2,6-di-i-propylphenyl)-4,5-dihydroimidazol-2-ylidene]-[2-i-propoxy-5-(trifluoroacetamido)phenyl]methyleneruthenium(II) dichloride

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
18
Fraction Csp3
0.46
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
202.7
TPSA
44.81

LogP / Solubility

WLOGP
11.19
MLOGP
9.93
XLogP3
11.19
Consensus LogP
10.77
Log S (ESOL)
-11.59
Class (ESOL)
Insoluble
Log S (Ali)
-14.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.49
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)
0.21

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)
Irritant
Signal
Warning
GHS Hazard Statements
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] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
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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