1-(2,2,6,6-tetramethylpiperidin-4-ylidene)propan-2-one

• ChemBase ID: 304766
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: C1C(NC(CC1=CC(=O)C)(C)C)(C)C
• Canonical SMILES: CC(=O)C=C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C12H21NO/c1-9(14)6-10-7-11(2,3)13-12(4,5)8-10/h6,13H,7-8H2,1-5H3
• InChIKey: IIIRMHBNGRZGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,6,6-tetramethylpiperidin-4-ylidene)propan-2-one
• IUPAC Traditional name: 1-(2,2,6,6-tetramethylpiperidin-4-ylidene)propan-2-one
• Synonyms: Calyxamine B

Database IDs

• CAS Number: 150710-72-8

CALCULATED PROPERTIES

• Acid pKa: 19.757902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4708288
• LogD (pH = 7.4): -0.7505995
• Log P: 1.7469282
• Molar Refractivity: 60.1422 cm^3
• Polarizability: 23.473356 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0