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

• ChemBase ID: 86221
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(c2ccccc2C=O)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccccc1C=O
• InChI: InChI=1S/C15H19NO3/c1-2-19-15(18)12-7-9-16(10-8-12)14-6-4-3-5-13(14)11-17/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: XYGFKYRHCMLPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 259683-56-2
• MDL Number: MFCD00662563
• PubChem SID: 162073337
• PubChem CID: 2798057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.36722
• LogD (pH = 7.4): 2.3695745
• Log P: 2.3696046
• Molar Refractivity: 74.9702 cm^3
• Polarizability: 28.134726 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%