[1-(3-nitropyridin-2-yl)piperidin-4-yl]methanol

• ChemBase ID: 266795
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: [N+](=O)(c1c(N2CCC(CC2)CO)nccc1)[O-]
• Canonical SMILES: OCC1CCN(CC1)c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H15N3O3/c15-8-9-3-6-13(7-4-9)11-10(14(16)17)2-1-5-12-11/h1-2,5,9,15H,3-4,6-8H2
• InChIKey: DATSLEILKRNRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-nitropyridin-2-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(3-nitropyridin-2-yl)piperidin-4-yl]methanol
• Synonyms: [1-(3-nitropyridin-2-yl)piperidin-4-yl]methanol

Database IDs

• MDL Number: MFCD13242900
• PubChem SID: 164322705
• PubChem CID: 47002831

CALCULATED PROPERTIES

• Acid pKa: 15.46715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.176163
• LogD (pH = 7.4): 1.1767123
• Log P: 1.1767193
• Molar Refractivity: 64.5102 cm^3
• Polarizability: 23.436592 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.489

Product Information

• Purity: 95%