3-(bromomethyl)piperidine hydrobromide

• ChemBase ID: 34327
• Molecular Formular: C6H13Br2N
• Molecular Mass: 258.98212
• Monoisotopic Mass: 256.94147342
• SMILES: C1NCC(CC1)CBr.Br
• Canonical SMILES: BrCC1CCCNC1.Br
• InChI: InChI=1S/C6H12BrN.BrH/c7-4-6-2-1-3-8-5-6;/h6,8H,1-5H2;1H
• InChIKey: BFQUYJZHUSUEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)piperidine hydrobromide
• IUPAC Traditional name: 3-(bromomethyl)piperidine hydrobromide
• Synonyms: 3-(Bromomethyl)piperidine hydrobromide

Database IDs

• MDL Number: MFCD13250090
• PubChem SID: 160997634
• PubChem CID: 53409343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0159335
• LogD (pH = 7.4): -0.9806987
• Log P: 1.1674258
• Molar Refractivity: 39.1714 cm^3
• Polarizability: 15.285418 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false