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

• ChemBase ID: 16182
• Molecular Formular: C7H12BrNO
• Molecular Mass: 206.08028
• Monoisotopic Mass: 205.01022601
• SMILES: N1(C(=O)CBr)CCCCC1
• Canonical SMILES: BrCC(=O)N1CCCCC1
• InChI: InChI=1S/C7H12BrNO/c8-6-7(10)9-4-2-1-3-5-9/h1-6H2
• InChIKey: GWJIPNKXIAJCPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(piperidin-1-yl)ethanone
• Synonyms: 1-(Bromoacetyl)piperidine; 2-Bromo-1-(1-piperidinyl)-1-ethanone; 1-(bromoacetyl)piperidine

Database IDs

• CAS Number: 1796-25-4
• MDL Number: MFCD06800357
• PubChem SID: 160979489
• PubChem CID: 10822137

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.990269
• LogD (pH = 7.4): 0.990269
• Log P: 0.990269
• Molar Refractivity: 44.138 cm^3
• Polarizability: 16.924097 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H12BrNO

DETAILS

Sigma Aldrich - CBR00242

Other Notes
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Legal Information
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