ethyl 1-methyl-4-phenyl(3,3,5,5-2H4)piperidine-4-carboxylate

• ChemBase ID: 135747
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: C1CN(CCC1(c1ccccc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
• InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-4-phenyl(3,3,5,5-^2H₄)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-4-phenyl(3,3,5,5-^2H₄)piperidine-4-carboxylate
• Synonyms: Meperidine-(piperidine-3,3,5,5-d4) solution; Meperidine-d4 solution; 哌替啶-(哌啶-3,3,5,5-d4) 溶液; 哌替啶-d4 溶液

Database IDs

• MDL Number: MFCD00673291
• PubChem SID: 162230020
• PubChem CID: 45359019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14636338
• LogD (pH = 7.4): 1.627321
• Log P: 2.4558003
• Molar Refractivity: 72.4837 cm^3
• Polarizability: 28.465502 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• German water hazard class: -
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 16-36/37-45
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada; USDEA Schedule II; Home Office Schedule 2; regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Concentration: 1 mg/mL in methanol; 100 μg/mL in methanol
• Grade: drug standard
• Isotopic Purity: 98 atom % D
• Empirical Formula (Hill Notation): C12D4H17NO2

DETAILS

Sigma Aldrich - 610615

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.