2-bromo-3-methyl-1-(pyrrolidin-1-yl)butan-1-one

• ChemBase ID: 254267
• Molecular Formular: C9H16BrNO
• Molecular Mass: 234.13344
• Monoisotopic Mass: 233.04152614
• SMILES: C(=O)(N1CCCC1)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)N1CCCC1)C(C)C
• InChI: InChI=1S/C9H16BrNO/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6H2,1-2H3
• InChIKey: LCWKWGGQZRLMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09951043
• PubChem SID: 164310177
• PubChem CID: 24711190

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0019598
• LogD (pH = 7.4): 2.0019598
• Log P: 2.0019598
• Molar Refractivity: 53.0265 cm^3
• Polarizability: 20.537617 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%