methyl 3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzoate

• ChemBase ID: 53763
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(c1cc(c(OCC2CCN(CC2)C)cc1)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)OCC1CCN(CC1)C
• InChI: InChI=1S/C16H23NO4/c1-17-8-6-12(7-9-17)11-21-14-5-4-13(16(18)20-3)10-15(14)19-2/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: FSRPHDCRLVCNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzoate
• IUPAC Traditional name: methyl 3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzoate
• Synonyms: Methyl 3-methoxy-4-[(1-methylpiperidin-4-yl)-methoxy]benzoate; methyl 3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzoate

Database IDs

• CAS Number: 635678-09-0
• MDL Number: MFCD18157679
• PubChem SID: 162058526
• PubChem CID: 11645014

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1160781
• LogD (pH = 7.4): 0.4070236
• Log P: 2.148787
• Molar Refractivity: 81.2788 cm^3
• Polarizability: 31.637152 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%