CAS RN: 185812-86-6
PALLADIUM (I) TRI-TERT-BUTYLPHOSPHINE BROMIDE
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7 package records6 with current stock2 grade groups
- Product code: starshine_CAS185812-86-6
- Purity/Analytical Methods: >99.0%
185812-86-6 / palladium;tritert-butylphosphane;bromide
Basic Information
CAS
185812-86-6
Multi CAS
No
Molecular Formula
C12H27BrPPd-
Molecular Weight
388.640000
Exact Mass
387.006860
SMILES
CC(C)(C)P(C(C)(C)C)C(C)(C)C.[Br-].[Pd]
InChI
InChI=1S/C12H27P.BrH.Pd/c1-10(2,3)13(11(4,5)6)12(7,8)9;;/h1-9H3;1H;/p-1
InChIKey
WIADNXKBAGKNOT-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
66.18
TPSA
0.0000
LogP / Solubility
WLOGP
1.87
MLOGP
1.66
XLogP3
1.87
Consensus LogP
1.8
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.73
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)
-3.77
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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