1-(3-methoxy-4-nitrophenyl)piperidin-4-ol

• ChemBase ID: 44592
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: c1cc(cc(c1[N+](=O)[O-])OC)N1CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])N1CCC(CC1)O
• InChI: InChI=1S/C12H16N2O4/c1-18-12-8-9(2-3-11(12)14(16)17)13-6-4-10(15)5-7-13/h2-3,8,10,15H,4-7H2,1H3
• InChIKey: SNYOQELAUCYAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-nitrophenyl)piperidin-4-ol
• IUPAC Traditional name: 1-(3-methoxy-4-nitrophenyl)piperidin-4-ol
• Synonyms: 1-(3-Methoxy-4-nitrophenyl)-4-piperidinol; 1-(3-methoxy-4-nitrophenyl)piperidin-4-ol

Database IDs

• CAS Number: 761440-22-6
• MDL Number: MFCD09972244
• PubChem SID: 162049355
• PubChem CID: 25918860

CALCULATED PROPERTIES

• Acid pKa: 15.177862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.181661
• LogD (pH = 7.4): 1.1816622
• Log P: 1.1816622
• Molar Refractivity: 67.9988 cm^3
• Polarizability: 25.007643 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 140 °C; 139-140°C
• Hydrophobicity(logP): 0.767

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%