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CAS 1287-13-4 Ruthenocene molecular structure lightbox
CAS RN: 1287-13-4

Ruthenocene

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  • Product code: ICTR0078
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1287-13-4 / Ruthenocene

Standard CAS: 1287-13-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1287-13-4
Multi CAS
No
Molecular Formula
C10H10Ru
Molecular Weight
231.300000
Exact Mass
231.982591
SMILES
C1=C[CH]C=C1.C1=C[CH]C=C1.[Ru]
InChI
InChI=1S/2C5H5.Ru/c2*1-2-4-5-3-1;/h2*1-5H;
InChIKey
BKEJVRMLCVMJLG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Molar refractivity
45.16
TPSA
0.0000

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
2.63
Consensus LogP
2.53
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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