4-(bromomethyl)-1-methylpiperidine hydrobromide

• ChemBase ID: 55445
• Molecular Formular: C7H15Br2N
• Molecular Mass: 273.0087
• Monoisotopic Mass: 270.95712349
• SMILES: C1CN(CCC1CBr)C.Br
• Canonical SMILES: BrCC1CCN(CC1)C.Br
• InChI: InChI=1S/C7H14BrN.BrH/c1-9-4-2-7(6-8)3-5-9;/h7H,2-6H2,1H3;1H
• InChIKey: LPWSSZKXKQCTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-methylpiperidine hydrobromide
• IUPAC Traditional name: 4-(bromomethyl)-1-methylpiperidine hydrobromide
• Synonyms: 4-(Bromomethyl)-1-methylpiperidine hydrobromide

Database IDs

• CAS Number: 100613-97-6
• MDL Number: MFCD16618478
• PubChem SID: 162060208
• PubChem CID: 51000337

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.0092424
• LogD (pH = 7.4): 0.7599281
• Log P: 1.508917
• Molar Refractivity: 44.5649 cm^3
• Polarizability: 17.098078 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