1-(4-nitrophenyl)piperidin-4-ol

• ChemBase ID: 41608
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(ccc(cc1)N1CCC(CC1)O)[N+](=O)[O-]
• Canonical SMILES: OC1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O3/c14-11-5-7-12(8-6-11)9-1-3-10(4-2-9)13(15)16/h1-4,11,14H,5-8H2
• InChIKey: RNPWPESLLCUROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)piperidin-4-ol
• IUPAC Traditional name: 1-(4-nitrophenyl)piperidin-4-ol
• Synonyms: 4-Hydroxy-1-(4-nitrophenyl)piperidine; 1-(4-Nitrophenyl)-4-piperidinol

Database IDs

• CAS Number: 79421-45-7
• MDL Number: MFCD00215518
• PubChem SID: 162046371
• PubChem CID: 613768

CALCULATED PROPERTIES

• Acid pKa: 15.177862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3393264
• LogD (pH = 7.4): 1.3393334
• Log P: 1.3393334
• Molar Refractivity: 61.5356 cm^3
• Polarizability: 22.458014 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117°C; 117 - 119 °C
• Density: 1.4

Safety Information

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

Product Information

• Purity: >95%