1-[(2R)-1-methylpiperidin-2-yl]propan-2-one

• ChemBase ID: 304562
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: C1CN([C@H](CC1)CC(=O)C)C
• Canonical SMILES: CC(=O)C[C@H]1CCCCN1C
• InChI: InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3/t9-/m1/s1
• InChIKey: TYHJMEIBGDDCPA-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-1-methylpiperidin-2-yl]propan-2-one
• IUPAC Traditional name: 1-[(2R)-1-methylpiperidin-2-yl]propan-2-one
• Synonyms: Methylpelletierine; Methylisopelletierine

Database IDs

• CAS Number: 18747-42-7

CALCULATED PROPERTIES

• Acid pKa: 18.516203
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.105997
• LogD (pH = 7.4): -0.5654709
• Log P: 1.1449243
• Molar Refractivity: 46.1354 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 95.5