1-(2-bromoethyl)-3-methylpyrrolidine hydrobromide

• ChemBase ID: 236407
• Molecular Formular: C7H15Br2N
• Molecular Mass: 273.0087
• Monoisotopic Mass: 270.95712349
• SMILES: N1(CC(CC1)C)CCBr.Br
• Canonical SMILES: BrCCN1CCC(C1)C.Br
• InChI: InChI=1S/C7H14BrN.BrH/c1-7-2-4-9(6-7)5-3-8;/h7H,2-6H2,1H3;1H
• InChIKey: JMFXIBISBRQHGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-3-methylpyrrolidine hydrobromide
• IUPAC Traditional name: 1-(2-bromoethyl)-3-methylpyrrolidine hydrobromide
• Synonyms: 1-(2-bromoethyl)-3-methylpyrrolidine hydrobromide

Database IDs

• MDL Number: MFCD22196581
• PubChem SID: 164292317
• PubChem CID: 71755704

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.9381302
• LogD (pH = 7.4): 0.8313338
• Log P: 1.8109249
• Molar Refractivity: 44.3275 cm^3
• Polarizability: 17.098583 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%