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

• ChemBase ID: 299192
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: Cc1cccc(c1)C(=O)N1CCCC(C1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C14H19NO/c1-11-5-3-7-13(9-11)14(16)15-8-4-6-12(2)10-15/h3,5,7,9,12H,4,6,8,10H2,1-2H3
• InChIKey: SRHJVQDFOIXHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21042-60-4
• MDL Number: MFCD01212477
• PubChem SID: 180684723
• PubChem CID: 3113385

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9999983
• LogD (pH = 7.4): 2.9999986
• Log P: 2.9999986
• Molar Refractivity: 66.5846 cm^3
• Polarizability: 25.249445 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
• 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%