1-[4-(piperidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 145802
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: CC(=O)c1ccc(cc1)N1CCCCC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C13H17NO/c1-11(15)12-5-7-13(8-6-12)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
• InChIKey: JCMZZYSPSGHBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(piperidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 4'-piperidinoacetophenone
• Synonyms: 4′-Piperidinoacetophenone; 1-[4-(1-Piperidinyl)]phenyl]ethanone; 4-哌啶苯乙酮

Database IDs

• CAS Number: 10342-85-5
• EC Number: 233-746-2
• MDL Number: MFCD00006481
• PubChem SID: 162240004; 24847298
• PubChem CID: 82561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4760742
• LogD (pH = 7.4): 2.4891343
• Log P: 2.4893034
• Molar Refractivity: 63.0314 cm^3
• Polarizability: 23.687609 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.566345

PROPERTIES

Physical Property

• Melting Point: 85-87 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H17NO

DETAILS

Sigma Aldrich - 119725

Packaging
25 g in poly bottle
Application
Pharmacological activity:
• Selective antimycobacterial activity1
• Bronchodilator compound2
• Modulation of flagellar motility in Chlamydomonas3