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

• ChemBase ID: 41209
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: c1(c(cc(cc1)C=O)[N+](=O)[O-])N1CCC(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C=O
• InChI: InChI=1S/C15H18N2O5/c1-2-22-15(19)12-5-7-16(8-6-12)13-4-3-11(10-18)9-14(13)17(20)21/h3-4,9-10,12H,2,5-8H2,1H3
• InChIKey: IEEHLDTWICBVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-formyl-2-nitrophenyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-formyl-2-nitrophenyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(4-formyl-2-nitrophenyl)piperidine-4-carboxylate; 4-[4-(Ethoxycarbonyl)piperidin-1-yl]-3-nitrobenzaldehyde; Ethyl 1-(4-formyl-2-nitrophenyl)-4-piperidinecarboxylate

Database IDs

• CAS Number: 885949-64-4
• MDL Number: MFCD06659549
• PubChem SID: 162045972
• PubChem CID: 2763847

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3095844
• LogD (pH = 7.4): 2.309589
• Log P: 2.309589
• Molar Refractivity: 82.2949 cm^3
• Polarizability: 30.07624 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: > 95%; >95%