1-[2-(6-bromopyridin-2-yl)morpholin-4-yl]ethan-1-one

• ChemBase ID: 62363
• Molecular Formular: C11H13BrN2O2
• Molecular Mass: 285.13712
• Monoisotopic Mass: 284.01603967
• SMILES: N1(C(=O)C)CC(c2nc(Br)ccc2)OCC1
• Canonical SMILES: CC(=O)N1CC(OCC1)c1cccc(n1)Br
• InChI: InChI=1S/C11H13BrN2O2/c1-8(15)14-5-6-16-10(7-14)9-3-2-4-11(12)13-9/h2-4,10H,5-7H2,1H3
• InChIKey: FZONIGROQZEXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(6-bromopyridin-2-yl)morpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(6-bromopyridin-2-yl)morpholin-4-yl]ethanone
• Synonyms: 1-[2-(6-Bromo-pyridin-2-yl)-morpholin-4-yl]-ethanone

Database IDs

• MDL Number: MFCD19691602
• PubChem SID: 162028102
• PubChem CID: 66509827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9730653
• LogD (pH = 7.4): 0.97306687
• Log P: 0.97306687
• Molar Refractivity: 63.4776 cm^3
• Polarizability: 24.59394 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