1-(2-methylpiperidin-1-yl)propan-2-one

• ChemBase ID: 33090
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1(CC(=O)C)C(C)CCCC1
• Canonical SMILES: CC(=O)CN1CCCCC1C
• InChI: InChI=1S/C9H17NO/c1-8-5-3-4-6-10(8)7-9(2)11/h8H,3-7H2,1-2H3
• InChIKey: TVZDMAGYOIZJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpiperidin-1-yl)propan-2-one
• IUPAC Traditional name: 1-(2-methylpiperidin-1-yl)propan-2-one
• Synonyms: 1-(2-methyl-1-piperidinyl)acetone; 1-(2-Methylpiperidin-1-yl)acetone

Database IDs

• CAS Number: 24633-45-2
• MDL Number: MFCD09864601
• PubChem SID: 160996397
• PubChem CID: 3553102

CALCULATED PROPERTIES

• Acid pKa: 18.375051
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3915598
• LogD (pH = 7.4): 0.38245094
• Log P: 1.2647195
• Molar Refractivity: 46.1846 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false