CAS RN: 12184-22-4
BIS(CYCLOPENTADIENYL)MOLYBDENUM DICHLORIDE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS12184-22-4
- Purity/Analytical Methods: >99.0%
12184-22-4 / bis(cyclopenta-1,3-diene);molybdenum(4+);dichloride
Basic Information
CAS
12184-22-4
Multi CAS
No
Molecular Formula
C10H10Cl2Mo
Molecular Weight
297.000000
Exact Mass
297.921359
SMILES
[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Cl-].[Cl-].[Mo+4]
InChI
InChI=1S/2C5H5.2ClH.Mo/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKey
KJXKHGDHXCOQTK-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
4
Molar refractivity
44.07
TPSA
0.0000
LogP / Solubility
WLOGP
-3.18
MLOGP
-2.79
XLogP3
-3.18
Consensus LogP
-3.05
Log S (ESOL)
-0.25
Class (ESOL)
Very soluble
Log S (Ali)
0.3
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.05
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)
-6.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (90.7%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (90.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (90.7%): 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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