ethyl 1-(3-amino-4-nitrophenyl)piperidine-4-carboxylate

• ChemBase ID: 41699
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: C1(CCN(CC1)c1cc(c(cc1)[N+](=O)[O-])N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C14H19N3O4/c1-2-21-14(18)10-5-7-16(8-6-10)11-3-4-13(17(19)20)12(15)9-11/h3-4,9-10H,2,5-8,15H2,1H3
• InChIKey: VWFZYLCBIBEZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-amino-4-nitrophenyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(3-amino-4-nitrophenyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(3-amino-4-nitrophenyl)-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD03425788
• PubChem SID: 162046462
• PubChem CID: 2764073

CALCULATED PROPERTIES

• Acid pKa: 15.82516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4181116
• LogD (pH = 7.4): 2.41816
• Log P: 2.4181607
• Molar Refractivity: 80.4113 cm^3
• Polarizability: 29.302235 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%