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CAS 849417-41-0 2-[BIS(TRIPHENYLPHOSPHINE)PALLADIUM(II)BROMIDE]BENZYL ALCOHOL molecular structure lightbox
CAS RN: 849417-41-0

2-[BIS(TRIPHENYLPHOSPHINE)PALLADIUM(II)BROMIDE]BENZYL ALCOHOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260303 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS849417-41-0
  • Purity/Analytical Methods: >99.0%
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849417-41-0 / bromopalladium(1+);phenylmethanol;bis(triphenylphosphane)

Standard CAS: 849417-41-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
849417-41-0
Multi CAS
Yes
Molecular Formula
C43H37BROP2PD
Molecular Weight
818.000000
Exact Mass
816.053780
InChI
InChI=1S/2C18H15P.C7H7O.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;8-6-7-4-2-1-3-5-7;;/h2*1-15H;1-4,8H,6H2;1H;/q;;-1;;+2/p-1
InChIKey
CQJFBTAJUUGXAP-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
42
Fraction Csp3
0.02
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
1
Molar refractivity
210.42
TPSA
20.23

LogP / Solubility

WLOGP
8.71
MLOGP
7.74
XLogP3
8.71
Consensus LogP
8.39
Log S (ESOL)
-10.59
Class (ESOL)
Insoluble
Log S (Ali)
-12.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.05
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)
-1.52

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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