3-bromo-1-(oxan-4-yl)pyrrolidin-2-one

• ChemBase ID: 285917
• Molecular Formular: C9H14BrNO2
• Molecular Mass: 248.11696
• Monoisotopic Mass: 247.02079069
• SMILES: N1(C(=O)C(CC1)Br)C1CCOCC1
• Canonical SMILES: O=C1C(Br)CCN1C1CCOCC1
• InChI: InChI=1S/C9H14BrNO2/c10-8-1-4-11(9(8)12)7-2-5-13-6-3-7/h7-8H,1-6H2
• InChIKey: DJIPXYRQUTZFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(oxan-4-yl)pyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-(oxan-4-yl)pyrrolidin-2-one
• Synonyms: 3-bromo-1-(oxan-4-yl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD18886650
• PubChem SID: 180671448
• PubChem CID: 63788054

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20148006
• LogD (pH = 7.4): 0.20148006
• Log P: 0.20148006
• Molar Refractivity: 53.1132 cm^3
• Polarizability: 20.61675 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): -0.312

Product Information

• Purity: 95%