CAS RN: 251567-28-9
BROMOBIS(PH3P)(N-SUCCINIMIDE)PD(II)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS251567-28-9
- Purity/Analytical Methods: >99.0%
251567-28-9 / bromopalladium(1+);pyrrolidin-1-ide-2,5-dione;bis(triphenylphosphane)
Basic Information
CAS
251567-28-9
Multi CAS
No
Molecular Formula
C40H34BrNO2P2Pd
Molecular Weight
809.000000
Exact Mass
807.028300
SMILES
C1CC(=O)[N-]C1=O.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.Br[Pd+]
InChI
InChI=1S/2C18H15P.C4H5NO2.BrH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-3-1-2-4(7)5-3;;/h2*1-15H;1-2H2,(H,5,6,7);1H;/q;;;;+2/p-2
InChIKey
KYQYWUJRFOCJEW-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
36
Fraction Csp3
0.05
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
201.83
TPSA
48.24
LogP / Solubility
WLOGP
7.94
MLOGP
7.06
XLogP3
7.94
Consensus LogP
7.65
Log S (ESOL)
-10.03
Class (ESOL)
Insoluble
Log S (Ali)
-11.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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