4-{2-[bis(3R,5S,7s)-adamantan-1-ylphosphanyl]phenyl}morpholine

• ChemBase ID: 136659
• Molecular Formular: C30H42NOP
• Molecular Mass: 463.634341
• Monoisotopic Mass: 463.3004016
• SMILES: c1cc(c(cc1)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)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)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
• InChI: InChI=1S/C30H42NOP/c1-2-4-28(27(3-1)31-5-7-32-8-6-31)33(29-15-21-9-22(16-29)11-23(10-21)17-29)30-18-24-12-25(19-30)14-26(13-24)20-30/h1-4,21-26H,5-20H2/t21-,22+,23-,24-,25+,26-,29-,30-
• InChIKey: CCBRRSUORFMQCZ-BVIFAWIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[bis(3R,5S,7s)-adamantan-1-ylphosphanyl]phenyl}morpholine
• IUPAC Traditional name: 4-{2-[bis(3R,5S,7s)-adamantan-1-ylphosphanyl]phenyl}morpholine
• Synonyms: Mor-DalPhos; Di(1-adamantyl)-2-morpholinophenylphosphine

Database IDs

• CAS Number: 1237588-12-3
• MDL Number: MFCD17018759
• PubChem SID: 162230929
• PubChem CID: 46848051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.953505
• LogD (pH = 7.4): 4.9847746
• Log P: 5.1032
• Molar Refractivity: 136.8044 cm^3
• Polarizability: 53.993755 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 219-224 °C
• Ligand For: Arylations; Buchwald-Hartwig Cross Coupling Reaction

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C30H42NOP

DETAILS

Sigma Aldrich - 751618

包装
1 g in glass bottle
250 mg in glass bottle