3-(4-hydroxyphenoxy)azepan-2-one

• ChemBase ID: 269341
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C1(=O)NCCCCC1Oc1ccc(cc1)O
• Canonical SMILES: O=C1NCCCCC1Oc1ccc(cc1)O
• InChI: InChI=1S/C12H15NO3/c14-9-4-6-10(7-5-9)16-11-3-1-2-8-13-12(11)15/h4-7,11,14H,1-3,8H2,(H,13,15)
• InChIKey: ZRDSKVPEERFXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenoxy)azepan-2-one
• IUPAC Traditional name: 3-(4-hydroxyphenoxy)azepan-2-one
• Synonyms: 3-(4-hydroxyphenoxy)azepan-2-one

Database IDs

• MDL Number: MFCD11181754
• PubChem SID: 164325251
• PubChem CID: 43143385

CALCULATED PROPERTIES

• Acid pKa: 9.888794
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4690307
• LogD (pH = 7.4): 1.4676491
• Log P: 1.4690484
• Molar Refractivity: 59.1929 cm^3
• Polarizability: 23.150326 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.411

Product Information

• Purity: 95%