ethyl 4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoate

• ChemBase ID: 43910
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(c1ccc(cc1)OCCN1CCC(CC1)O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCCN1CCC(CC1)O
• InChI: InChI=1S/C16H23NO4/c1-2-20-16(19)13-3-5-15(6-4-13)21-12-11-17-9-7-14(18)8-10-17/h3-6,14,18H,2,7-12H2,1H3
• InChIKey: QAXIGWAZBJFECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoate
• IUPAC Traditional name: ethyl 4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoate
• Synonyms: ethyl 4-[2-(4-hydroxypiperidino)ethoxy]benzenecarboxylate; Ethyl 4-[2-(4-hydroxypiperidino)ethoxy]-benzenecarboxylate; Ethyl 4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoate

Database IDs

• CAS Number: 937601-92-8
• MDL Number: MFCD08689771
• PubChem SID: 162048673
• PubChem CID: 18526184

CALCULATED PROPERTIES

• Acid pKa: 15.179285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.073383
• LogD (pH = 7.4): 0.69980234
• Log P: 1.5125636
• Molar Refractivity: 81.0385 cm^3
• Polarizability: 31.57985 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%