1-(4-bromobenzoyl)-2-methylpiperidine

• ChemBase ID: 299839
• Molecular Formular: C13H16BrNO
• Molecular Mass: 282.17624
• Monoisotopic Mass: 281.04152614
• SMILES: CC1CCCCN1C(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C13H16BrNO/c1-10-4-2-3-9-15(10)13(16)11-5-7-12(14)8-6-11/h5-8,10H,2-4,9H2,1H3
• InChIKey: JONHPMAFVHSTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzoyl)-2-methylpiperidine
• IUPAC Traditional name: 1-(4-bromobenzoyl)-2-methylpiperidine
• Synonyms: 1-(4-Bromobenzoyl)-2-methylpiperidine

Database IDs

• CAS Number: 331256-17-8
• MDL Number: MFCD00592834
• PubChem SID: 180685370
• PubChem CID: 2839181

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.306932
• LogD (pH = 7.4): 3.306932
• Log P: 3.306932
• Molar Refractivity: 69.1134 cm^3
• Polarizability: 26.233696 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: 26-37-60
• 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%