1-[2-(5-bromopyridin-2-yl)morpholin-4-yl]ethan-1-one

• ChemBase ID: 62349
• Molecular Formular: C11H13BrN2O2
• Molecular Mass: 285.13712
• Monoisotopic Mass: 284.01603967
• SMILES: N1(C(=O)C)CC(c2ncc(cc2)Br)OCC1
• Canonical SMILES: Brc1ccc(nc1)C1OCCN(C1)C(=O)C
• InChI: InChI=1S/C11H13BrN2O2/c1-8(15)14-4-5-16-11(7-14)10-3-2-9(12)6-13-10/h2-3,6,11H,4-5,7H2,1H3
• InChIKey: AITLTTFOFCSXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-bromopyridin-2-yl)morpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(5-bromopyridin-2-yl)morpholin-4-yl]ethanone
• Synonyms: 1-[2-(5-Bromo-pyridin-2-yl)-morpholin-4-yl]-ethanone

Database IDs

• MDL Number: MFCD19691606
• PubChem SID: 162028088
• PubChem CID: 66509869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.76742554
• LogD (pH = 7.4): 0.7675433
• Log P: 0.76754487
• Molar Refractivity: 62.6354 cm^3
• Polarizability: 24.544947 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false