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CAS 12257-42-0 Norbornadiene Rhodium(I) Chloride Dimer molecular structure lightbox
CAS RN: 12257-42-0

Norbornadiene Rhodium(I) Chloride Dimer

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  • Product code: ICTN0453
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12257-42-0 / bis(bicyclo[2.2.1]hepta-2,5-diene);rhodium(2+);dichloride

Standard CAS: 12257-42-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12257-42-0
Multi CAS
No
Molecular Formula
C14H16Cl2Rh
Molecular Weight
358.100000
Exact Mass
356.968400
SMILES
C1C2C=CC1C=C2.C1C2C=CC1C=C2.[Cl-].[Cl-].[Rh+2]
InChI
InChI=1S/2C7H8.2ClH.Rh/c2*1-2-7-4-3-6(1)5-7;;;/h2*1-4,6-7H,5H2;2*1H;/q;;;;+2/p-2
InChIKey
HCZNBZKRJTYNCE-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.43
H-bond acceptors
2
Molar refractivity
59.75
TPSA
0.0000

LogP / Solubility

WLOGP
-2.5
MLOGP
-2.18
XLogP3
-2.5
Consensus LogP
-2.39
Log S (ESOL)
-0.49
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.09
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.68

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
6

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Danger
GHS Hazard Statements
H228 (75.9%): Flammable solid [Danger Flammable solids] H251 (75.9%): Self-heating; may catch fire [Danger Self-heating substances and mixtures] H302+H312+H332 (75.9%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (79.3%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (79.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Precautionary Statement Codes
P210, P235, P240, P241, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P407, P410, P413, P420, and P501

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