[1-(4-nitrophenyl)piperidin-3-yl]methanol

• ChemBase ID: 69293
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(O)C1CN(CCC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O3/c15-9-10-2-1-7-13(8-10)11-3-5-12(6-4-11)14(16)17/h3-6,10,15H,1-2,7-9H2
• InChIKey: GHESWKCVPRIYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 166438-83-1
• MDL Number: MFCD11039478
• PubChem SID: 162035020
• PubChem CID: 18375105

CALCULATED PROPERTIES

• Acid pKa: 15.430763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8414834
• LogD (pH = 7.4): 1.8414909
• Log P: 1.841491
• Molar Refractivity: 65.2506 cm^3
• Polarizability: 24.290386 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%