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

• ChemBase ID: 40067
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H14N2O5/c16-12(9-1-3-11(4-2-9)15(19)20)14-7-5-10(6-8-14)13(17)18/h1-4,10H,5-8H2,(H,17,18)
• InChIKey: VFTSLMZECVJNRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-nitrobenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-Nitrobenzoyl)-4-piperidinecarboxylic acid; 1-(4-nitrobenzoyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 303994-58-3
• MDL Number: MFCD01568757
• PubChem SID: 162044830
• PubChem CID: 737424

CALCULATED PROPERTIES

• Acid pKa: 3.6385174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61420774
• LogD (pH = 7.4): -2.059855
• Log P: 1.2843331
• Molar Refractivity: 69.6322 cm^3
• Polarizability: 25.999132 Å^3
• Polar Surface Area: 100.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204 °C; 202-204°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%