1-(3-nitrobenzoyl)piperidine-4-carboxylic acid

• ChemBase ID: 42472
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: C1CN(CCC1C(=O)O)C(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H14N2O5/c16-12(10-2-1-3-11(8-10)15(19)20)14-6-4-9(5-7-14)13(17)18/h1-3,8-9H,4-7H2,(H,17,18)
• InChIKey: OLNXQUYMKRMJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-Nitrobenzoyl)-4-piperidinecarboxylic acid; 1-(3-Nitrobenzoyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 352673-01-9
• MDL Number: MFCD02070165
• PubChem SID: 162047235
• PubChem CID: 1217070

CALCULATED PROPERTIES

• Acid pKa: 3.4476366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.75771177
• LogD (pH = 7.4): -2.1060655
• Log P: 1.2843331
• Molar Refractivity: 70.6364 cm^3
• Polarizability: 25.99884 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 188 °C; 185-188°C

Safety Information

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

Product Information

• Purity: >95%