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

• ChemBase ID: 44605
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1cc(cc(c1[N+](=O)[O-])OC)N1CCC(=O)CC1
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])N1CCC(=O)CC1
• InChI: InChI=1S/C12H14N2O4/c1-18-12-8-9(2-3-11(12)14(16)17)13-6-4-10(15)5-7-13/h2-3,8H,4-7H2,1H3
• InChIKey: VWVGKNTWOBCSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-nitrophenyl)piperidin-4-one
• IUPAC Traditional name: 1-(3-methoxy-4-nitrophenyl)piperidin-4-one
• Synonyms: 1-(3-Methoxy-4-nitrophenyl)tetrahydro-4(1H)-pyridinone

Database IDs

• CAS Number: 761440-64-6
• MDL Number: MFCD09972250
• PubChem SID: 162049368
• PubChem CID: 25918857

CALCULATED PROPERTIES

• Acid pKa: 18.635366
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8465657
• LogD (pH = 7.4): 1.846566
• Log P: 1.846566
• Molar Refractivity: 66.7499 cm^3
• Polarizability: 24.468758 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 135 °C; 134-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%