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CAS 502964-53-6 Chloro(η2-P,C-tris(2,4-di-tert-butylphenyl)phosphite)(tricyclohexylphosphine)palladiuM(II), SaMCat molecular structure lightbox
CAS RN: 502964-53-6

Chloro(η2-P,C-tris(2,4-di-tert-butylphenyl)phosphite)(tricyclohexylphosphine)palladiuM(II), SaMCat

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS502964-53-6
  • Purity/Analytical Methods: >99.0%
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502964-53-6 / chloropalladium(1+);(2,4-ditert-butylbenzene-6-id-1-yl) bis(2,4-ditert-butylphenyl) phosphite;tricyclohexylphosphane

Standard CAS: 502964-53-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
502964-53-6
Multi CAS
Yes
Molecular Formula
C60H95CLO3P2PD
Molecular Weight
1068.200000
Exact Mass
1066.547980
InChI
InChI=1S/C42H62O3P.C18H33P.ClH.Pd/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h19-23,25-27H,1-18H3;16-18H,1-15H2;1H;/q-1;;;+2/p-1
InChIKey
MPRAQMNJJUIJNG-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
18
Fraction Csp3
0.7
Rotatable bonds
9
H-bond acceptors
3
Molar refractivity
292.56
TPSA
27.69

LogP / Solubility

WLOGP
20.19
MLOGP
17.87
XLogP3
20.19
Consensus LogP
19.42
Log S (ESOL)
-18.79
Class (ESOL)
Insoluble
Log S (Ali)
-22.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.44
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)
5.1

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
5.5

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