2-[bis(3R,5S,7s)-adamantan-1-ylphosphanyl]-N,N-dimethylaniline

• ChemBase ID: 136658
• Molecular Formular: C28H40NP
• Molecular Mass: 421.597661
• Monoisotopic Mass: 421.28983692
• SMILES: CN(c1c(cccc1)P([C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3)C
• Canonical SMILES: CN(c1ccccc1P([C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C
• InChI: InChI=1S/C28H40NP/c1-29(2)25-5-3-4-6-26(25)30(27-13-19-7-20(14-27)9-21(8-19)15-27)28-16-22-10-23(17-28)12-24(11-22)18-28/h3-6,19-24H,7-18H2,1-2H3/t19-,20+,21-,22-,23+,24-,27-,28-
• InChIKey: MILNYLCUWRWYBI-XMCXLQRDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(3R,5S,7s)-adamantan-1-ylphosphanyl]-N,N-dimethylaniline
• IUPAC Traditional name: 2-[bis(3R,5S,7s)-adamantan-1-ylphosphanyl]-N,N-dimethylaniline
• Synonyms: 2-(Di-1-adamantylphosphino)-N,N-dimethylaniline; 2-(Di-1-adamantylphosphino)dimethylaminobenzene; 2-[Bis(tricyclo[3.3.1.13,7]dec-1-yl)phosphino]-N,N-dimethylbenzeneamine; Me-Dalphos; Di(1-adamantyl)-2-dimethylaminophenylphosphine

Database IDs

• CAS Number: 1219080-77-9
• MDL Number: MFCD17018758
• PubChem SID: 162230928
• PubChem CID: 45278337

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1723638
• LogD (pH = 7.4): 5.230045
• Log P: 5.4458
• Molar Refractivity: 127.7299 cm^3
• Polarizability: 50.370964 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 237-242 °C
• Ligand For: Buchwald-Hartwig Cross Coupling Reaction

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C28H40NP

DETAILS

Sigma Aldrich - 751413

包装
1 g in glass bottle
250 mg in glass bottle