2-(3-bromo-2-methylphenyl)pyrrolidine

• ChemBase ID: 249064
• Molecular Formular: C11H14BrN
• Molecular Mass: 240.13956
• Monoisotopic Mass: 239.03096145
• SMILES: c1(c(C2NCCC2)cccc1Br)C
• Canonical SMILES: Brc1cccc(c1C)C1CCCN1
• InChI: InChI=1S/C11H14BrN/c1-8-9(4-2-5-10(8)12)11-6-3-7-13-11/h2,4-5,11,13H,3,6-7H2,1H3
• InChIKey: BMSYXCYQFFDZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-2-methylphenyl)pyrrolidine
• IUPAC Traditional name: 2-(3-bromo-2-methylphenyl)pyrrolidine
• Synonyms: 2-(3-bromo-2-methylphenyl)pyrrolidine

Database IDs

• MDL Number: MFCD18709544
• PubChem SID: 164304974
• PubChem CID: 65543986

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.04347655
• LogD (pH = 7.4): 0.36668307
• Log P: 3.279333
• Molar Refractivity: 59.1812 cm^3
• Polarizability: 22.950256 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.246

Product Information

• Purity: 95%