2-bromo-3-methyl-1-(morpholin-4-yl)butan-1-one

• ChemBase ID: 254270
• Molecular Formular: C9H16BrNO2
• Molecular Mass: 250.13284
• Monoisotopic Mass: 249.03644076
• SMILES: C(=O)(N1CCOCC1)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)N1CCOCC1)C(C)C
• InChI: InChI=1S/C9H16BrNO2/c1-7(2)8(10)9(12)11-3-5-13-6-4-11/h7-8H,3-6H2,1-2H3
• InChIKey: WRMJBKOESLCMKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-1-(morpholin-4-yl)butan-1-one
• IUPAC Traditional name: 2-bromo-3-methyl-1-(morpholin-4-yl)butan-1-one
• Synonyms: 2-bromo-3-methyl-1-(morpholin-4-yl)butan-1-one

Database IDs

• MDL Number: MFCD00023352
• PubChem SID: 164310180
• PubChem CID: 246775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.377662
• LogD (pH = 7.4): 1.377662
• Log P: 1.377662
• Molar Refractivity: 54.56 cm^3
• Polarizability: 21.307287 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 1.397

Product Information

• Purity: 95%