2-bromo-N-[3-(morpholine-4-carbonyl)phenyl]acetamide

• ChemBase ID: 32358
• Molecular Formular: C13H15BrN2O3
• Molecular Mass: 327.1738
• Monoisotopic Mass: 326.02660435
• SMILES: C(=O)(N1CCOCC1)c1cc(NC(=O)CBr)ccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C13H15BrN2O3/c14-9-12(17)15-11-3-1-2-10(8-11)13(18)16-4-6-19-7-5-16/h1-3,8H,4-7,9H2,(H,15,17)
• InChIKey: YSOFWXRCKZNHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[3-(morpholine-4-carbonyl)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[3-(morpholine-4-carbonyl)phenyl]acetamide
• Synonyms: 2-Bromo-N-[3-(4-morpholinylcarbonyl)phenyl]-acetamide

Database IDs

• MDL Number: MFCD12026634
• PubChem SID: 160995665
• PubChem CID: 46736679

CALCULATED PROPERTIES

• Acid pKa: 13.331328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.013287
• LogD (pH = 7.4): 1.0132867
• Log P: 1.0132872
• Molar Refractivity: 76.604 cm^3
• Polarizability: 28.213816 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false