methyl 1-(4-nitrophenyl)piperidine-4-carboxylate

• ChemBase ID: 40007
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: N1(c2ccc(cc2)[N+](=O)[O-])CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N2O4/c1-19-13(16)10-6-8-14(9-7-10)11-2-4-12(5-3-11)15(17)18/h2-5,10H,6-9H2,1H3
• InChIKey: HKORQLPDNXLTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-nitrophenyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(4-nitrophenyl)piperidine-4-carboxylate
• Synonyms: Methyl 1-(4-nitrophenyl)-4-piperidinecarboxylate

Database IDs

• CAS Number: 7595-60-0
• MDL Number: MFCD00664469
• PubChem SID: 162044770
• PubChem CID: 345002

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2402558
• LogD (pH = 7.4): 2.2402782
• Log P: 2.2402785
• Molar Refractivity: 70.9623 cm^3
• Polarizability: 26.309635 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%