[2,6-bis({[bis(piperidin-1-yl)phosphanyl]amino})phenyl](chloro)palladium

• ChemBase ID: 136282
• Molecular Formular: C26H45ClN6P2Pd
• Molecular Mass: 645.496222
• Monoisotopic Mass: 644.19043241
• SMILES: c1cc(c(c(c1)NP(N1CCCCC1)N1CCCCC1)[Pd]Cl)NP(N1CCCCC1)N1CCCCC1
• Canonical SMILES: Cl[Pd]c1c(cccc1NP(N1CCCCC1)N1CCCCC1)NP(N1CCCCC1)N1CCCCC1
• InChI: InChI=1S/C26H45N6P2.ClH.Pd/c1-5-16-29(17-6-1)33(30-18-7-2-8-19-30)27-25-14-13-15-26(24-25)28-34(31-20-9-3-10-21-31)32-22-11-4-12-23-32;;/h13-15,27-28H,1-12,16-23H2;1H;/q;;+1/p-1
• InChIKey: CSXBAGCRLXPPDX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,6-bis({[bis(piperidin-1-yl)phosphanyl]amino})phenyl](chloro)palladium
• IUPAC Traditional name: [2,6-bis({[bis(piperidin-1-yl)phosphanyl]amino})phenyl](chloro)palladium
• Synonyms: [2,6-Bis[(di-1-piperidinylphosphino)amino]phenyl]palladium(II) chloride; [2,6-双[(二-1-哌啶基膦)氨基]苯基]氯化钯(II)

Database IDs

• CAS Number: 955035-37-7
• MDL Number: MFCD17019351
• PubChem SID: 162230552
• PubChem CID: 54713738

CALCULATED PROPERTIES

• Acid pKa: 16.312399
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2544034
• LogD (pH = 7.4): 2.601651
• Log P: 2.9579
• Molar Refractivity: 158.2694 cm^3
• Polarizability: 64.243416 Å^3
• Polar Surface Area: 37.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315

Product Information

• Purity: ≥98.0% (AT)
• Empirical Formula (Hill Notation): C26H45ClN6P2Pd

DETAILS

Sigma Aldrich - 727733

Application
Palladium catalyst for CC coupling reactions1,2,3,4
• Performs Suzuki reactions at low loadings1
• High activity at ppm levels for Heck reactions4 and Sonogashira couplings2
Packaging
100 mg in glass bottle