ethyl 1-(2-cyanophenyl)piperidine-4-carboxylate

• ChemBase ID: 42447
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: N1(c2c(cccc2)C#N)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccccc1C#N
• InChI: InChI=1S/C15H18N2O2/c1-2-19-15(18)12-7-9-17(10-8-12)14-6-4-3-5-13(14)11-16/h3-6,12H,2,7-10H2,1H3
• InChIKey: BOIQTFCTVKFARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-cyanophenyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-cyanophenyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(2-cyanophenyl)-4-piperidinecarboxylate

Database IDs

• CAS Number: 357670-16-7
• MDL Number: MFCD04117820
• PubChem SID: 162047210
• PubChem CID: 2764422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5128174
• LogD (pH = 7.4): 2.5131936
• Log P: 2.5131986
• Molar Refractivity: 74.1078 cm^3
• Polarizability: 28.067707 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47 °C; 45-47°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%