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CAS 2169976-34-3 Chloro[4-(di-tert-butylphosphino)-N,N-dimethylaniline-2-(2′-aminobiphenyl)]palladium(II) molecular structure lightbox
CAS RN: 2169976-34-3

Chloro[4-(di-tert-butylphosphino)-N,N-dimethylaniline-2-(2′-aminobiphenyl)]palladium(II)

  • Product code: SSC-104434
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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: ≥97%
  • 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 2169976-34-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

2169976-34-3 / 2-chloro-4-ditert-butylphosphanyl-N,N-dimethylaniline;palladium(2+);2-phenylaniline

Standard CAS: 2169976-34-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2169976-34-3
Multi CAS
No
Molecular Formula
C28H37ClN2PPd+
Molecular Weight
574.500000
Exact Mass
573.141770
SMILES
CC(C)(C)P(C1=CC(=C(C=C1)N(C)C)Cl)C(C)(C)C.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd+2]
InChI
InChI=1S/C16H27ClNP.C12H10N.Pd/c1-15(2,3)19(16(4,5)6)12-9-10-14(18(7)8)13(17)11-12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h9-11H,1-8H3;1-6,8-9H,13H2;/q;-1;+2
InChIKey
ILKIAFSZZJBUPI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
146.97
TPSA
29.26

LogP / Solubility

WLOGP
7.84
MLOGP
6.95
XLogP3
7.84
Consensus LogP
7.54
Log S (ESOL)
-8.55
Class (ESOL)
Insoluble
Log S (Ali)
-9.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.26
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)
-0.66

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
2.5

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