3,5-dibromo-2,2,6,6-tetramethylpiperidin-4-one hydrobromide

• ChemBase ID: 166978
• Molecular Formular: C9H16Br3NO
• Molecular Mass: 393.94144
• Monoisotopic Mass: 390.87820014
• SMILES: C1(=O)C(C(NC(C1Br)(C)C)(C)C)Br.Br
• Canonical SMILES: BrC1C(=O)C(Br)C(NC1(C)C)(C)C.Br
• InChI: InChI=1S/C9H15Br2NO.BrH/c1-8(2)6(10)5(13)7(11)9(3,4)12-8;/h6-7,12H,1-4H3;1H
• InChIKey: VMHVSXXACDJVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2,2,6,6-tetramethylpiperidin-4-one hydrobromide
• IUPAC Traditional name: 3,5-dibromo-2,2,6,6-tetramethylpiperidin-4-one hydrobromide
• Synonyms: 3,5-Dibromo-2,2,6,6-tetramethyl-4-piperidinone Hydrobromide; 3,5-Dibromo-4-oxo-2,2,6,6-tetramethylpiperidine Hydrobromide; 3,5-Dibromo-2,2,6,6-tetramethylpiperidin-4-one, Hydrobromide Technical Grade 90%

Database IDs

• CAS Number: 19971-12-1
• PubChem SID: 162261111
• PubChem CID: 89251

CALCULATED PROPERTIES

• Acid pKa: 15.793165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.903145
• LogD (pH = 7.4): 2.7947361
• Log P: 2.8342454
• Molar Refractivity: 60.0282 cm^3
• Polarizability: 23.854343 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D425475

A useful synthetic intermediate.