2-(bromomethyl)-1-methylpyrrolidine hydrobromide

• ChemBase ID: 55782
• Molecular Formular: C6H13Br2N
• Molecular Mass: 258.98212
• Monoisotopic Mass: 256.94147342
• SMILES: N1(C(CBr)CCC1)C.Br
• Canonical SMILES: BrCC1CCCN1C.Br
• InChI: InChI=1S/C6H12BrN.BrH/c1-8-4-2-3-6(8)5-7;/h6H,2-5H2,1H3;1H
• InChIKey: TWBVHJLHXAWSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-methylpyrrolidine hydrobromide
• IUPAC Traditional name: 2-(bromomethyl)-1-methylpyrrolidine hydrobromide
• Synonyms: 2-(Bromomethyl)-1-methylpyrrolidine hydrobromide

Database IDs

• MDL Number: MFCD19103420
• PubChem SID: 162060545
• PubChem CID: 56773752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.99204075
• LogD (pH = 7.4): 0.7753257
• Log P: 1.5057191
• Molar Refractivity: 39.5261 cm^3
• Polarizability: 15.286035 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