2,2,6,6-tetramethyl-4-[(triphenyl-λ5-phosphanylidene)amino]piperidin-1-ol

• ChemBase ID: 178484
• Molecular Formular: C27H33N2OP
• Molecular Mass: 432.537481
• Monoisotopic Mass: 432.23305032
• SMILES: C1C(CC(N(C1(C)C)O)(C)C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: ON1C(C)(C)CC(CC1(C)C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H33N2OP/c1-26(2)20-22(21-27(3,4)29(26)30)28-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,30H,20-21H2,1-4H3
• InChIKey: JNJKMZCLHRRXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyl-4-[(triphenyl-λ^5-phosphanylidene)amino]piperidin-1-ol
• IUPAC Traditional name: 2,2,6,6-tetramethyl-4-[(triphenyl-λ^5-phosphanylidene)amino]piperidin-1-ol
• Synonyms: 2,2,6,6-Tetramethyl-4-[(triphenylphosphoranylidene)amino]-1-piperidinyloxy

Database IDs

• CAS Number: 78140-47-3
• PubChem SID: 164234394
• PubChem CID: 46783677

CALCULATED PROPERTIES

• Acid pKa: 14.741731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8709335
• LogD (pH = 7.4): 5.220113
• Log P: 5.227
• Molar Refractivity: 130.0546 cm^3
• Polarizability: 51.454876 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T305600

An intermediate in the preparation of 4-Amino-2,2,6,6-tetra-methyl Piperidine-1-oxyl.