3-(bromomethyl)-1-methylpiperidine hydrobromide

• ChemBase ID: 55446
• Molecular Formular: C7H15Br2N
• Molecular Mass: 273.0087
• Monoisotopic Mass: 270.95712349
• SMILES: C1CCN(CC1CBr)C.Br
• Canonical SMILES: BrCC1CCCN(C1)C.Br
• InChI: InChI=1S/C7H14BrN.BrH/c1-9-4-2-3-7(5-8)6-9;/h7H,2-6H2,1H3;1H
• InChIKey: DLHCVBOOBNKDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-1-methylpiperidine hydrobromide
• IUPAC Traditional name: 3-(bromomethyl)-1-methylpiperidine hydrobromide
• Synonyms: 3-(Bromomethyl)-1-methylpiperidine hydrobromide

Database IDs

• CAS Number: 41886-04-8
• MDL Number: MFCD00101673
• PubChem SID: 162060209
• PubChem CID: 54759114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.26486
• LogD (pH = 7.4): 0.49695882
• Log P: 1.5504737
• Molar Refractivity: 44.4661 cm^3
• Polarizability: 17.0981 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false