4-methyl-1-(3-methylbenzoyl)piperidine

• ChemBase ID: 299277
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C14H19NO/c1-11-6-8-15(9-7-11)14(16)13-5-3-4-12(2)10-13/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: HIWIWBZYRVUYPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(3-methylbenzoyl)piperidine
• IUPAC Traditional name: 4-methyl-1-(3-methylbenzoyl)piperidine
• Synonyms: 4-Methyl-1-(3-methylbenzoyl)piperidine

Database IDs

• CAS Number: 22445-75-6
• MDL Number: MFCD00783698
• PubChem SID: 180684808
• PubChem CID: 767699

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9220448
• LogD (pH = 7.4): 2.9220448
• Log P: 2.9220448
• Molar Refractivity: 66.6616 cm^3
• Polarizability: 25.249447 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%