ethyl 2-(1-benzylpiperidin-4-ylidene)acetate

• ChemBase ID: 43711
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: N1(Cc2ccccc2)CC/C(=C\C(=O)OCC)/CC1
• Canonical SMILES: CCOC(=O)/C=C/1\CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H21NO2/c1-2-19-16(18)12-14-8-10-17(11-9-14)13-15-6-4-3-5-7-15/h3-7,12H,2,8-11,13H2,1H3
• InChIKey: ZKKOLEGJTTYPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-benzylpiperidin-4-ylidene)acetate
• IUPAC Traditional name: ethyl 2-(1-benzylpiperidin-4-ylidene)acetate
• Synonyms: Ethyl 2-(1-benzylpiperidin-4-ylidene)acetate; Ethyl 2-(1-benzyl-4-piperidinylidene)acetate

Database IDs

• CAS Number: 40110-55-2
• MDL Number: MFCD08437068
• PubChem SID: 162048474
• PubChem CID: 10377866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3524676
• LogD (pH = 7.4): 2.1212997
• Log P: 2.8665557
• Molar Refractivity: 77.9021 cm^3
• Polarizability: 30.07149 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130 °C @ 1 mBar; 130°C/0.75mm; 130°C/1mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%