1-(4-bromobutyl)pyrrolidin-2-one

• ChemBase ID: 270422
• Molecular Formular: C8H14BrNO
• Molecular Mass: 220.10686
• Monoisotopic Mass: 219.02587607
• SMILES: N1(C(=O)CCC1)CCCCBr
• Canonical SMILES: BrCCCCN1CCCC1=O
• InChI: InChI=1S/C8H14BrNO/c9-5-1-2-6-10-7-3-4-8(10)11/h1-7H2
• InChIKey: IQTHCOQLDAEMIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobutyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-bromobutyl)pyrrolidin-2-one
• Synonyms: 1-(4-bromobutyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD11213733
• PubChem SID: 164326332
• PubChem CID: 15287841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0713738
• LogD (pH = 7.4): 1.0713743
• Log P: 1.0713743
• Molar Refractivity: 48.9914 cm^3
• Polarizability: 18.722443 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.043

Product Information

• Purity: 95%