1-[6-(morpholin-4-yl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 44700
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(ncc(C(=O)C)cc1)N1CCOCC1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C11H14N2O2/c1-9(14)10-2-3-11(12-8-10)13-4-6-15-7-5-13/h2-3,8H,4-7H2,1H3
• InChIKey: OFDRYHNFFIICNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(morpholin-4-yl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(morpholin-4-yl)pyridin-3-yl]ethanone
• Synonyms: 1-(6-Morpholino-3-pyridinyl)-1-ethanone

Database IDs

• CAS Number: 265107-43-5
• MDL Number: MFCD09910348
• PubChem SID: 162049463
• PubChem CID: 10655885

CALCULATED PROPERTIES

• Acid pKa: 16.0708
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66868436
• LogD (pH = 7.4): 0.7953212
• Log P: 0.79722184
• Molar Refractivity: 58.1205 cm^3
• Polarizability: 21.6452 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%