1-[(4-bromophenyl)methyl]pyrrolidine

• ChemBase ID: 272889
• Molecular Formular: C11H14BrN
• Molecular Mass: 240.13956
• Monoisotopic Mass: 239.03096145
• SMILES: N1(Cc2ccc(Br)cc2)CCCC1
• Canonical SMILES: Brc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C11H14BrN/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-13/h3-6H,1-2,7-9H2
• InChIKey: UKJIGXJYXLVARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]pyrrolidine
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]pyrrolidine
• Synonyms: 1-(4-bromobenzyl)pyrrolidine; 1-[(4-bromophenyl)methyl]pyrrolidine

Database IDs

• CAS Number: 4897-55-6
• MDL Number: MFCD06080622
• PubChem SID: 164328799
• PubChem CID: 12738004

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9262689
• LogD (pH = 7.4): 2.6260276
• Log P: 3.0891926
• Molar Refractivity: 59.7645 cm^3
• Polarizability: 23.02286 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.473

Product Information

• Purity: 95%