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

• ChemBase ID: 35563
• Molecular Formular: C8H14BrNO
• Molecular Mass: 220.10686
• Monoisotopic Mass: 219.02587607
• SMILES: C(=O)(N1CCCC1)C(Br)CC
• Canonical SMILES: CCC(C(=O)N1CCCC1)Br
• InChI: InChI=1S/C8H14BrNO/c1-2-7(9)8(11)10-5-3-4-6-10/h7H,2-6H2,1H3
• InChIKey: WWXPVFHKDNSIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1119450-19-9
• MDL Number: MFCD03030369
• PubChem SID: 160998870
• PubChem CID: 25219711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.636987
• LogD (pH = 7.4): 1.636987
• Log P: 1.636987
• Molar Refractivity: 48.5549 cm^3
• Polarizability: 18.72869 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false