2-(2-aminophenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 286379
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(N1CCOCC1)COc1c(N)cccc1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccccc1N
• InChI: InChI=1S/C12H16N2O3/c13-10-3-1-2-4-11(10)17-9-12(15)14-5-7-16-8-6-14/h1-4H,5-9,13H2
• InChIKey: YTTICQQKMRYDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminophenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-aminophenoxy)-1-(morpholin-4-yl)ethanone
• Synonyms: 2-(2-aminophenoxy)-1-(morpholin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09047579
• PubChem SID: 180671910
• PubChem CID: 16775154

CALCULATED PROPERTIES

• Acid pKa: 16.541506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13758825
• LogD (pH = 7.4): -0.11377139
• Log P: -0.11345903
• Molar Refractivity: 63.9963 cm^3
• Polarizability: 24.39254 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.495

Product Information

• Purity: 95%