4-bromo-1-(3-methoxy-4-nitrophenyl)piperidine

• ChemBase ID: 51726
• Molecular Formular: C12H15BrN2O3
• Molecular Mass: 315.1631
• Monoisotopic Mass: 314.02660435
• SMILES: [N+](=O)(c1c(cc(N2CCC(CC2)Br)cc1)OC)[O-]
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])N1CCC(CC1)Br
• InChI: InChI=1S/C12H15BrN2O3/c1-18-12-8-10(2-3-11(12)15(16)17)14-6-4-9(13)5-7-14/h2-3,8-9H,4-7H2,1H3
• InChIKey: YEIOCGHCVVIDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(3-methoxy-4-nitrophenyl)piperidine
• IUPAC Traditional name: 4-bromo-1-(3-methoxy-4-nitrophenyl)piperidine
• Synonyms: 4-Bromo-1-(3-methoxy-4-nitrophenyl)piperidine

Database IDs

• MDL Number: MFCD16622818
• PubChem SID: 162056489
• PubChem CID: 49757464

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.721749
• LogD (pH = 7.4): 2.7217493
• Log P: 2.7217493
• Molar Refractivity: 74.0333 cm^3
• Polarizability: 27.15759 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%