1,2-dimethylpiperidin-4-one

• ChemBase ID: 279332
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1(C(CC(=O)CC1)C)C
• Canonical SMILES: O=C1CCN(C(C1)C)C
• InChI: InChI=1S/C7H13NO/c1-6-5-7(9)3-4-8(6)2/h6H,3-5H2,1-2H3
• InChIKey: YLRRFARMTNWZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethylpiperidin-4-one
• IUPAC Traditional name: 1,2-dimethylpiperidin-4-one
• Synonyms: 1,2-dimethylpiperidin-4-one

Database IDs

• MDL Number: MFCD14692593
• PubChem SID: 164335242
• PubChem CID: 12424039

CALCULATED PROPERTIES

• Acid pKa: 18.004765
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2039168
• LogD (pH = 7.4): 0.338041
• Log P: 0.5897078
• Molar Refractivity: 36.8823 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.504

Product Information

• Purity: 95%