1-(4-nitrophenyl)piperidine-4-carboxylic acid

• ChemBase ID: 22005
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: N1(c2ccc(cc2)[N+](=O)[O-])CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O4/c15-12(16)9-5-7-13(8-6-9)10-1-3-11(4-2-10)14(17)18/h1-4,9H,5-8H2,(H,15,16)
• InChIKey: ZIRBMAVPCZUDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-nitrophenyl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-Nitrophenyl)-4-piperidinecarboxylic acid; 4-Carboxy-1-(4-nitrophenyl)piperidine; 1-(4-Nitrophenyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 223786-53-6
• MDL Number: MFCD00664471
• PubChem SID: 160985312
• PubChem CID: 2767265

CALCULATED PROPERTIES

• Acid pKa: 3.8873212
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47168964
• LogD (pH = 7.4): -1.1281681
• Log P: 2.0943844
• Molar Refractivity: 66.1932 cm^3
• Polarizability: 24.24076 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-201°C; 208 - 210 °C
• Hydrophobicity(logP): 1.572

Safety Information

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

Product Information

• Purity: >95%; 95%