4-(2-bromopyridin-4-yl)morpholin-3-one

• ChemBase ID: 814212
• Molecular Formular: C9H9BrN2O2
• Molecular Mass: 257.08396
• Monoisotopic Mass: 255.98473954
• SMILES: C1(=O)COCCN1c1cc(ncc1)Br
• Canonical SMILES: O=C1COCCN1c1ccnc(c1)Br
• InChI: InChI=1S/C9H9BrN2O2/c10-8-5-7(1-2-11-8)12-3-4-14-6-9(12)13/h1-2,5H,3-4,6H2
• InChIKey: PYYSDQCMWUWNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromopyridin-4-yl)morpholin-3-one
• IUPAC Traditional name: 4-(2-bromopyridin-4-yl)morpholin-3-one
• Synonyms: 4-(2-bromopyridin-4-yl)morpholin-3-one

Database IDs

• CAS Number: 1049023-73-5

CALCULATED PROPERTIES

• Acid pKa: 15.848958
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4859648
• LogD (pH = 7.4): 0.4859778
• Log P: 0.48597798
• Molar Refractivity: 54.8294 cm^3
• Polarizability: 20.973434 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%