1-(5-nitropyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 22071
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: c1(cnc(cc1)N1CCC(CC1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O4/c15-11(16)8-3-5-13(6-4-8)10-2-1-9(7-12-10)14(17)18/h1-2,7-8H,3-6H2,(H,15,16)
• InChIKey: RKRUADFRDLUFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitropyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-nitropyridin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(5-Nitro-2-pyridinyl)-4-piperidinecarboxylic acid; 4-Carboxy-1-(5-nitropyridin-2-yl)piperidine; 2-(4-Carboxypiperidin-1-yl)-5-nitropyridine; 1-(5-Nitropyridin-2-yl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 868077-44-5
• MDL Number: MFCD06200945
• PubChem SID: 160985378
• PubChem CID: 2763708

CALCULATED PROPERTIES

• Acid pKa: 3.4977221
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5429456
• LogD (pH = 7.4): -1.9110035
• Log P: 1.2878006
• Molar Refractivity: 64.3498 cm^3
• Polarizability: 23.404871 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184°C; 186 - 188 °C

Safety Information

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

Product Information

• Purity: >95%