[1-(5-nitropyridin-2-yl)piperidin-4-yl]methanol

• ChemBase ID: 267012
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: [N+](=O)(c1cnc(N2CCC(CC2)CO)cc1)[O-]
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C11H15N3O3/c15-8-9-3-5-13(6-4-9)11-2-1-10(7-12-11)14(16)17/h1-2,7,9,15H,3-6,8H2
• InChIKey: LJSPBMQDDUPONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-nitropyridin-2-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(5-nitropyridin-2-yl)piperidin-4-yl]methanol
• Synonyms: [1-(5-nitropyridin-2-yl)piperidin-4-yl]methanol

Database IDs

• MDL Number: MFCD12923062
• PubChem SID: 164322922
• PubChem CID: 47002902

CALCULATED PROPERTIES

• Acid pKa: 15.46715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1765195
• LogD (pH = 7.4): 1.1767168
• Log P: 1.1767193
• Molar Refractivity: 64.5102 cm^3
• Polarizability: 23.434132 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.489

Product Information

• Purity: 95%