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

• ChemBase ID: 42750
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(c2ccc(C=O)cc2)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cc1)C=O
• InChI: InChI=1S/C15H19NO3/c1-2-19-15(18)13-7-9-16(10-8-13)14-5-3-12(11-17)4-6-14/h3-6,11,13H,2,7-10H2,1H3
• InChIKey: UGKTXIIGWGWGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-formylphenyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-formylphenyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(4-formylphenyl)piperidine-4-carboxylate; 4-[4-(Ethoxycarbonyl)piperidin-1-yl]benzaldehyde; Ethyl 1-(4-formylphenyl)-4-piperidinecarboxylate

Database IDs

• CAS Number: 85345-11-5
• MDL Number: MFCD05864672
• PubChem SID: 162047513
• PubChem CID: 18526059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3557293
• LogD (pH = 7.4): 2.3694272
• Log P: 2.3696046
• Molar Refractivity: 74.9702 cm^3
• Polarizability: 28.132965 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%