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CAS 12289-94-0 RUTHENIUM II CYCLOOCTADIENE BIS-(2,2,6,6-TETRAMETHYLHEPTANEDIONATE) molecular structure lightbox
CAS RN: 12289-94-0

RUTHENIUM II CYCLOOCTADIENE BIS-(2,2,6,6-TETRAMETHYLHEPTANEDIONATE)

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11 package records8 with current stock3 grade groups
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Batchno.20250928 5g In stock Shanghai, Tianjin Inquiry
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  • Product code: starshine_CAS12289-94-0
  • Purity/Analytical Methods: >99.0%
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12289-94-0 / (1Z,5Z)-cycloocta-1,5-diene;bis(2-methanidylprop-1-ene);ruthenium(2+)

Standard CAS: 12289-94-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12289-94-0
Multi CAS
No
Molecular Formula
C16H26Ru
Molecular Weight
319.400000
Exact Mass
320.107791
SMILES
CC(=C)[CH2-].CC(=C)[CH2-].C1/C=C\CC/C=C\C1.[Ru+2]
InChI
InChI=1S/C8H12.2C4H7.Ru/c1-2-4-6-8-7-5-3-1;2*1-4(2)3;/h1-2,7-8H,3-6H2;2*1-2H2,3H3;/q;2*-1;+2/b2-1-,8-7-;;;
InChIKey
POYBJJLKGYXKJH-PHFPKPIQSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.38
H-bond acceptors
2
Molar refractivity
77.09
TPSA
0.0000

LogP / Solubility

WLOGP
5.46
MLOGP
4.82
XLogP3
5.46
Consensus LogP
5.25
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H261 (95.8%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases]
Precautionary Statement Codes
P231+P232, P280, P370+P378, P402+P404, and P501

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