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

• ChemBase ID: 16183
• Molecular Formular: C6H10BrNO
• Molecular Mass: 192.0537
• Monoisotopic Mass: 190.99457595
• SMILES: N1(C(=O)CBr)CCCC1
• Canonical SMILES: BrCC(=O)N1CCCC1
• InChI: InChI=1S/C6H10BrNO/c7-5-6(9)8-3-1-2-4-8/h1-5H2
• InChIKey: SPHXSIXITGVYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-bromo-1-(pyrrolidin-1-yl)ethan-1-one; 2-Bromo-1-(1-pyrrolidinyl)-1-ethanone

Database IDs

• CAS Number: 90892-09-4
• MDL Number: MFCD06800371
• PubChem SID: 160979490
• PubChem CID: 11106188

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5457004
• LogD (pH = 7.4): 0.5457004
• Log P: 0.5457004
• Molar Refractivity: 39.537 cm^3
• Polarizability: 15.128572 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.175

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%