1-(3-methoxy-4-nitrophenyl)piperidin-4-yl methanesulfonate

• ChemBase ID: 51765
• Molecular Formular: C13H18N2O6S
• Molecular Mass: 330.35682
• Monoisotopic Mass: 330.08855731
• SMILES: [N+](=O)(c1c(cc(N2CCC(OS(=O)(=O)C)CC2)cc1)OC)[O-]
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])N1CCC(CC1)OS(=O)(=O)C
• InChI: InChI=1S/C13H18N2O6S/c1-20-13-9-10(3-4-12(13)15(16)17)14-7-5-11(6-8-14)21-22(2,18)19/h3-4,9,11H,5-8H2,1-2H3
• InChIKey: UBSBFSXZCXOKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-nitrophenyl)piperidin-4-yl methanesulfonate
• IUPAC Traditional name: 1-(3-methoxy-4-nitrophenyl)piperidin-4-yl methanesulfonate
• Synonyms: 1-(3-methoxy-4-nitrophenyl)-4-piperidinyl methanesulfonate; 1-(3-Methoxy-4-nitrophenyl)-4-piperidinylmethanesulfonate

Database IDs

• MDL Number: MFCD16622790
• PubChem SID: 162056528
• PubChem CID: 49757453

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1178253
• LogD (pH = 7.4): 1.1178263
• Log P: 1.1178265
• Molar Refractivity: 80.7513 cm^3
• Polarizability: 31.196308 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%