ethyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate

• ChemBase ID: 52577
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1ccc(c(c1)CO)C1(O)CCN(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)(O)c1ccccc1CO
• InChI: InChI=1S/C15H21NO4/c1-2-20-14(18)16-9-7-15(19,8-10-16)13-6-4-3-5-12(13)11-17/h3-6,17,19H,2,7-11H2,1H3
• InChIKey: VQYJOTHYMNZSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
• Synonyms: Ethyl 4-hydroxy-4(2-hydroxymethylphenyl)-1-piperidine carboxylate

Database IDs

• CAS Number: 71546-51-5
• MDL Number: MFCD12963559
• PubChem SID: 162057340
• PubChem CID: 10802629

CALCULATED PROPERTIES

• Acid pKa: 13.889895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59211457
• LogD (pH = 7.4): 0.5921144
• Log P: 0.59211457
• Molar Refractivity: 75.6739 cm^3
• Polarizability: 29.322535 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%