[1-(4-nitrophenyl)piperidin-4-yl]methanol

• ChemBase ID: 43979
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1cc(ccc1[N+](=O)[O-])N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O3/c15-9-10-5-7-13(8-6-10)11-1-3-12(4-2-11)14(16)17/h1-4,10,15H,5-9H2
• InChIKey: DJKPUSPBJFCEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-nitrophenyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(4-nitrophenyl)piperidin-4-yl]methanol
• Synonyms: [1-(4-Nitrophenyl)-4-piperidinyl]methanol

Database IDs

• CAS Number: 471937-85-6
• MDL Number: MFCD11039479
• PubChem SID: 162048742
• PubChem CID: 23448266

CALCULATED PROPERTIES

• Acid pKa: 15.467152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7999114
• LogD (pH = 7.4): 1.7999339
• Log P: 1.7999341
• Molar Refractivity: 66.3536 cm^3
• Polarizability: 24.2904 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%