ethyl 1-(2-formyl-4-nitrophenyl)piperidine-4-carboxylate

• ChemBase ID: 43694
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: c1c(c(cc(c1)[N+](=O)[O-])C=O)N1CCC(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cc1C=O)[N+](=O)[O-]
• InChI: InChI=1S/C15H18N2O5/c1-2-22-15(19)11-5-7-16(8-6-11)14-4-3-13(17(20)21)9-12(14)10-18/h3-4,9-11H,2,5-8H2,1H3
• InChIKey: MBXUOLZJTSBTPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 879450-95-0
• MDL Number: MFCD06770676
• PubChem SID: 162048457
• PubChem CID: 4973449

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3095887
• LogD (pH = 7.4): 2.309589
• Log P: 2.309589
• Molar Refractivity: 82.2949 cm^3
• Polarizability: 30.075174 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 85 °C; 84-85°C

Safety Information

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

Product Information

• Purity: >95%