1-[3-amino-4-(morpholin-4-yl)phenyl]ethan-1-one

• ChemBase ID: 42222
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(N2CCOCC2)c(cc(C(=O)C)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCOCC1)C(=O)C
• InChI: InChI=1S/C12H16N2O2/c1-9(15)10-2-3-12(11(13)8-10)14-4-6-16-7-5-14/h2-3,8H,4-7,13H2,1H3
• InChIKey: USTRDUGLBOJUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-amino-4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-amino-4-(morpholin-4-yl)phenyl]ethanone
• Synonyms: 1-(3-Amino-4-morpholinophenyl)-1-ethanone

Database IDs

• CAS Number: 217489-78-6
• MDL Number: MFCD00116066
• PubChem SID: 162046985
• PubChem CID: 2797337

CALCULATED PROPERTIES

• Acid pKa: 16.59074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5901389
• LogD (pH = 7.4): 0.5914935
• Log P: 0.5915108
• Molar Refractivity: 64.6643 cm^3
• Polarizability: 23.674746 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%