1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]ethan-1-one

• ChemBase ID: 258105
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1(cc(C(=O)C)ccc1O)CN1CCOCC1
• Canonical SMILES: CC(=O)c1ccc(c(c1)CN1CCOCC1)O
• InChI: InChI=1S/C13H17NO3/c1-10(15)11-2-3-13(16)12(8-11)9-14-4-6-17-7-5-14/h2-3,8,16H,4-7,9H2,1H3
• InChIKey: KIONGQRFDUEFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]ethanone
• Synonyms: 1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD06357371
• PubChem SID: 164314015
• PubChem CID: 3863751

CALCULATED PROPERTIES

• Acid pKa: 7.129537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17266165
• LogD (pH = 7.4): 0.3651459
• Log P: 0.55681425
• Molar Refractivity: 66.0589 cm^3
• Polarizability: 25.362331 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%