2-chloro-2-phenyl-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 249617
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: C(=O)(N1CCCCC1)C(c1ccccc1)Cl
• Canonical SMILES: ClC(C(=O)N1CCCCC1)c1ccccc1
• InChI: InChI=1S/C13H16ClNO/c14-12(11-7-3-1-4-8-11)13(16)15-9-5-2-6-10-15/h1,3-4,7-8,12H,2,5-6,9-10H2
• InChIKey: ACZICANKVRIYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-phenyl-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-2-phenyl-1-(piperidin-1-yl)ethanone
• Synonyms: 1-[chloro(phenyl)acetyl]piperidine

Database IDs

• CAS Number: 18504-70-6
• MDL Number: MFCD07310143
• PubChem SID: 164305527
• PubChem CID: 4962536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.741203
• LogD (pH = 7.4): 2.741203
• Log P: 2.741203
• Molar Refractivity: 65.5124 cm^3
• Polarizability: 25.514706 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 4.532

Product Information

• Purity: 95%