CAS RN: 12081-18-4
BIS(2-METHYLALLYL)PALLADIUM CHLORIDE DIMER
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS12081-18-4
- Purity/Analytical Methods: >99.0%
12081-18-4 / bis(chloropalladium(1+));bis(2-methanidylprop-1-ene)
RefChem:333887 | DTXCID80696900 | Chloropalladium(1+) 2-methylprop-2-en-1-ide (1/1)
Basic Information
CAS
12081-18-4
Multi CAS
Yes
Molecular Formula
C8H14Cl2Pd2
Molecular Weight
393.900000
Exact Mass
393.854630
SMILES
CC(=C)[CH2-].CC(=C)[CH2-].Cl[Pd+].Cl[Pd+]
InChI
InChI=1S/2C4H7.2ClH.2Pd/c2*1-4(2)3;;;;/h2*1-2H2,3H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKey
ACRRLAATBVAFBT-UHFFFAOYSA-L
Synonyms
RefChem:333887
DTXCID80696900
Chloropalladium(1+) 2-methylprop-2-en-1-ide (1/1)
DTXSID80746156
BIS(2-METHYLALLYL)PALLADIUM CHLORIDE DIMER
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.25
H-bond acceptors
2
Molar refractivity
52.05
TPSA
0.0000
LogP / Solubility
WLOGP
4.17
MLOGP
3.69
XLogP3
4.17
Consensus LogP
4.01
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble
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
Yes
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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