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CAS 1233717-68-4 Bis[di-tert-butyl(4-dimethylaminophenyl)phosphine]palladium(0) molecular structure lightbox
CAS RN: 1233717-68-4

Bis[di-tert-butyl(4-dimethylaminophenyl)phosphine]palladium(0)

  • Product code: SSC-027068
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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 1233717-68-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

1233717-68-4 / bis(4-ditert-butylphosphanyl-N,N-dimethylaniline);palladium

Standard CAS: 1233717-68-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1233717-68-4
Multi CAS
No
Molecular Formula
C32H56N2P2Pd
Molecular Weight
637.200000
Exact Mass
636.295350
SMILES
CC(C)(C)P(C1=CC=C(C=C1)N(C)C)C(C)(C)C.CC(C)(C)P(C1=CC=C(C=C1)N(C)C)C(C)(C)C.[Pd]
InChI
InChI=1S/2C16H28NP.Pd/c2*1-15(2,3)18(16(4,5)6)14-11-9-13(10-12-14)17(7)8;/h2*9-12H,1-8H3;
InChIKey
SSPOQURGNAWORH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
173.66
TPSA
6.48

LogP / Solubility

WLOGP
8.91
MLOGP
7.89
XLogP3
8.91
Consensus LogP
8.57
Log S (ESOL)
-9.38
Class (ESOL)
Insoluble
Log S (Ali)
-11.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.68
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)
-0.28

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
4

Safety & Transport

Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids]
Precautionary Statement Codes
P210, P240, P241, P280, and P370+P378

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