CAS RN: 15004-86-1
TRIS(ETHYLENEDIAMINE)RHODIUM(III) TRICHLORIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS15004-86-1
- Purity/Analytical Methods: >99.0%
15004-86-1 / tris(ethane-1,2-diamine);trichlororhodium;trihydrate
Basic Information
CAS
15004-86-1
Multi CAS
No
Molecular Formula
C6H30Cl3N6O3Rh
Molecular Weight
443.600000
Exact Mass
442.049990
SMILES
C(CN)N.C(CN)N.C(CN)N.O.O.O.Cl[Rh](Cl)Cl
InChI
InChI=1S/3C2H8N2.3ClH.3H2O.Rh/c3*3-1-2-4;;;;;;;/h3*1-4H2;3*1H;3*1H2;/q;;;;;;;;;+3/p-3
InChIKey
HHSLUQMEKOPKJG-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
6
Molar refractivity
82.73
TPSA
250.62
LogP / Solubility
WLOGP
-3.7
MLOGP
-3.22
XLogP3
-3.7
Consensus LogP
-3.54
Log S (ESOL)
-0.06
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.16
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (90.7%): 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 (90.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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