2-(2-bromoethyl)piperidine

• ChemBase ID: 18571
• Molecular Formular: C7H14BrN
• Molecular Mass: 192.09676
• Monoisotopic Mass: 191.03096145
• SMILES: N1C(CCBr)CCCC1
• Canonical SMILES: BrCCC1CCCCN1
• InChI: InChI=1S/C7H14BrN/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6H2
• InChIKey: UISQNTXFRUUKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethyl)piperidine
• IUPAC Traditional name: 2-(2-bromoethyl)piperidine
• Synonyms: 2-(2-Bromo-ethyl)-piperidine; 2-(2-bromoethyl)piperidine

Database IDs

• CAS Number: 731742-05-5
• MDL Number: MFCD08144834
• PubChem SID: 160981878
• PubChem CID: 6501028

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.56274
• LogD (pH = 7.4): -0.5709524
• Log P: 1.6271995
• Molar Refractivity: 43.6978 cm^3
• Polarizability: 17.097967 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false