1-(5-nitropyridin-2-yl)piperidin-4-ol

• ChemBase ID: 22079
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: c1c(cnc(c1)N1CCC(CC1)O)[N+](=O)[O-]
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C10H13N3O3/c14-9-3-5-12(6-4-9)10-2-1-8(7-11-10)13(15)16/h1-2,7,9,14H,3-6H2
• InChIKey: JHDAKLOFMCIERS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitropyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(5-nitropyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[5-Nitropyridin-2-yl]piperidine-4-ol; 1-(5-Nitropyridin-2-yl)piperidin-4-ol; 2-(4-Hydroxypiperidin-1-yl)-5-nitropyridine; 4-Hydroxy-1-(5-nitropyridin-2-yl)piperidine

Database IDs

• CAS Number: 353258-16-9
• MDL Number: MFCD01310144
• PubChem SID: 160985386
• PubChem CID: 2859768

CALCULATED PROPERTIES

• Acid pKa: 15.177715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7159195
• LogD (pH = 7.4): 0.7161161
• Log P: 0.7161186
• Molar Refractivity: 59.6922 cm^3
• Polarizability: 21.607798 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-146°C

Safety Information

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