ethyl 4-phenyl(2,3,5,6-2H4)piperidine-4-carboxylate

• ChemBase ID: 157247
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C1CNCCC1(c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCNCC1)c1ccccc1
• InChI: InChI=1S/C14H19NO2/c1-2-17-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3
• InChIKey: QKHMFBKXTNQCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-phenyl(2,3,5,6-^2H₄)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-phenyl(2,3,5,6-^2H₄)piperidine-4-carboxylate
• Synonyms: Normeperidine-piperidine-d4 solution; Normeperidine-d4 solution; 去甲哌替啶-哌啶-d4 溶液; 去甲哌替啶-d4 溶液

Database IDs

• CAS Number: 1173021-83-4
• MDL Number: MFCD01310363
• PubChem SID: 162251384
• PubChem CID: 56845999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0700386
• LogD (pH = 7.4): 0.15619652
• Log P: 2.0727525
• Molar Refractivity: 67.189 cm^3
• Polarizability: 26.621595 Å^3
• Polar Surface Area: 38.33 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)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• RID/ADR: UN 1230 3/PG 2
• Drug Control: 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
• Grade: drug standard
• Isotopic Purity: 98 atom % D