1-(5-nitropyridin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 22070
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: c1(cnc(cc1)N1CCCC(C1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O4/c15-11(16)8-2-1-5-13(7-8)10-4-3-9(6-12-10)14(17)18/h3-4,6,8H,1-2,5,7H2,(H,15,16)
• InChIKey: JKTHVFRONFGBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitropyridin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-nitropyridin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(5-Nitropyridin-2-yl)piperidine-3-carboxylic acid; 1-(5-Nitropyridin-2-yl)-3-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD08692455
• PubChem SID: 160985377
• PubChem CID: 16781885

CALCULATED PROPERTIES

• Acid pKa: 3.307753
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.579719
• LogD (pH = 7.4): -1.8042121
• Log P: 1.3844547
• Molar Refractivity: 64.1958 cm^3
• Polarizability: 23.404848 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-182°C

Safety Information

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