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

• ChemBase ID: 51046
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: [N+](=O)(c1cc(c(N2CCC(C(=O)OCC)CC2)cc1)N)[O-]
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C14H19N3O4/c1-2-21-14(18)10-5-7-16(8-6-10)13-4-3-11(17(19)20)9-12(13)15/h3-4,9-10H,2,5-8,15H2,1H3
• InChIKey: JNXOKTJJTCLQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-amino-4-nitrophenyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-amino-4-nitrophenyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(2-amino-4-nitrophenyl)-4-piperidinecarboxylate; 2-[4-(Ethoxycarbonyl)piperidin-1-yl]-5-nitroaniline; Ethyl 1-(2-amino-4-nitrophenyl)piperidine-4-carboxylate 95+%

Database IDs

• CAS Number: 1221792-44-4
• MDL Number: MFCD14584774
• PubChem SID: 162055809
• PubChem CID: 49757495

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7680489
• LogD (pH = 7.4): 1.7681592
• Log P: 1.7681606
• Molar Refractivity: 80.4113 cm^3
• Polarizability: 29.3006 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

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

Product Information

• Purity: >95%