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CAS 2361069-97-6 Palladium, [2-[2-(amino-κN)ethyl]phenyl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloro-, (SP-4-4)-, compd. with 2-methoxy-2-methylpropane (1:1) molecular structure lightbox
CAS RN: 2361069-97-6

Palladium, [2-[2-(amino-κN)ethyl]phenyl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloro-, (SP-4-4)-, compd. with 2-methoxy-2-methylpropane (1:1)

  • Product code: SSC-114904
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2361069-97-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2361069-97-6 / chloropalladium(1+);dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;2-methoxy-2-methylpropane;2-phenylethanamine

Standard CAS: 2361069-97-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2361069-97-6
Multi CAS
No
Molecular Formula
C43H65ClNO3PPd
Molecular Weight
816.800000
Exact Mass
815.342540
SMILES
CC(C)OC1=C(C(=CC=C1)OC(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4.CC(C)(C)OC.C1=CC=C([C-]=C1)CCN.Cl[Pd+]
InChI
InChI=1S/C30H43O2P.C8H10N.C5H12O.ClH.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;9-7-6-8-4-2-1-3-5-8;1-5(2,3)6-4;;/h11-13,18-25H,5-10,14-17H2,1-4H3;1-4H,6-7,9H2;1-4H3;1H;/q;-1;;;+2/p-1
InChIKey
FINPLSBBDVRBPA-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
18
Fraction Csp3
0.58
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
214.36
TPSA
53.71

LogP / Solubility

WLOGP
11.81
MLOGP
10.46
XLogP3
11.81
Consensus LogP
11.36
Log S (ESOL)
-11.95
Class (ESOL)
Insoluble
Log S (Ali)
-14.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.97
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.68

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

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