1-cyclopropylpiperidin-4-one

• ChemBase ID: 44476
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N1(C2CC2)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)C1CC1
• InChI: InChI=1S/C8H13NO/c10-8-3-5-9(6-4-8)7-1-2-7/h7H,1-6H2
• InChIKey: DTUJRJIWGWTNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropylpiperidin-4-one
• IUPAC Traditional name: 1-cyclopropylpiperidin-4-one
• Synonyms: 1-Cyclopropyltetrahydro-4(1H)-pyridinone; 1-Cyclopropyl-4-oxopiperidine; (4-Oxopiperidin-1-yl)cyclopropane; 1-Cyclopropylpiperidin-4-one; 1-CYCLOPROPYL-4-PIPERIDONE; 1-Cyclopropyl-4-piperidinone; 1-Cyclopropyl-4-piperidone; 1-环丙基-4-哌啶酮

Database IDs

• CAS Number: 62813-01-8
• MDL Number: MFCD07374375
• PubChem SID: 162049239
• PubChem CID: 16227629

CALCULATED PROPERTIES

• Acid pKa: 17.875101
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.93800235
• LogD (pH = 7.4): 0.47204027
• Log P: 0.6386973
• Molar Refractivity: 39.6747 cm^3
• Polarizability: 15.604945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25 - 27°C
• Boiling Point: (2 mbar) 55; 55°C/2mm
• Hydrophobicity(logP): 0.249

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 95%; 98%