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

• ChemBase ID: 55952
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N1(C(=O)COc2ccc(N)cc2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(cc1)N
• InChI: InChI=1S/C12H16N2O3/c13-10-1-3-11(4-2-10)17-9-12(15)14-5-7-16-8-6-14/h1-4H,5-9,13H2
• InChIKey: WGXAEWROXXXTPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-aminophenoxy)-1-(morpholin-4-yl)ethanone
• Synonyms: [4-(2-Morpholin-4-yl-2-oxoethoxy)phenyl]amine; 4-(2-Morpholin-4-yl-2-oxoethoxy)aniline; 4-(2-morpholin-4-yl-2-oxoethoxy)aniline

Database IDs

• CAS Number: 76870-09-2
• MDL Number: MFCD01209797
• PubChem SID: 162060715
• PubChem CID: 685245

CALCULATED PROPERTIES

• Acid pKa: 16.544203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2141137
• LogD (pH = 7.4): -0.11488484
• Log P: -0.11345903
• Molar Refractivity: 63.9963 cm^3
• Polarizability: 24.39047 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H16N2O3

DETAILS

Sigma Aldrich - CBR00087

Other Notes
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Legal Information
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