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

• ChemBase ID: 54641
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(c(N2CCC(C(=O)OCC)CC2)ccc(c1)C=O)C#N
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cc1C#N)C=O
• InChI: InChI=1S/C16H18N2O3/c1-2-21-16(20)13-5-7-18(8-6-13)15-4-3-12(11-19)9-14(15)10-17/h3-4,9,11,13H,2,5-8H2,1H3
• InChIKey: XFOYAZJEZCKFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-cyano-4-formylphenyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-cyano-4-formylphenyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(2-cyano-4-formylphenyl)piperidine-4-carboxylate; 3-Cyano-4-[4-(ethoxycarbonyl)piperidin-1-yl]benzaldehyde; 2-[4-(Ethoxycarbonyl)piperidin-1-yl]-5-formylbenzonitrile; Ethyl 1-(2-cyano-4-formylphenyl)piperidine-4-carboxylate 95+%

Database IDs

• MDL Number: MFCD18651778
• PubChem SID: 162059404
• PubChem CID: 53396407

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.225685
• LogD (pH = 7.4): 2.2257006
• Log P: 2.2257009
• Molar Refractivity: 80.6918 cm^3
• Polarizability: 29.975569 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%