1-cyclopropylpiperidin-3-one

• ChemBase ID: 806808
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: C1CCN(CC1=O)C1CC1
• Canonical SMILES: O=C1CCCN(C1)C1CC1
• InChI: InChI=1S/C8H13NO/c10-8-2-1-5-9(6-8)7-3-4-7/h7H,1-6H2
• InChIKey: PBAZGNIGXUXWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropylpiperidin-3-one
• IUPAC Traditional name: 1-cyclopropylpiperidin-3-one
• Synonyms: 1-CYCLOPROPYLPIPERIDIN-3-ONE

Database IDs

• CAS Number: 886365-30-6

CALCULATED PROPERTIES

• Acid pKa: 18.655481
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14235647
• LogD (pH = 7.4): 0.65967
• Log P: 0.6903458
• Molar Refractivity: 39.7303 cm^3
• Polarizability: 15.604945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%