2-(5-bromo-2-methoxyphenyl)pyrrolidine

• ChemBase ID: 266825
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: c1(c(ccc(c1)Br)OC)C1NCCC1
• Canonical SMILES: COc1ccc(cc1C1CCCN1)Br
• InChI: InChI=1S/C11H14BrNO/c1-14-11-5-4-8(12)7-9(11)10-3-2-6-13-10/h4-5,7,10,13H,2-3,6H2,1H3
• InChIKey: MISWUQUOGCFJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methoxyphenyl)pyrrolidine
• IUPAC Traditional name: 2-(5-bromo-2-methoxyphenyl)pyrrolidine
• Synonyms: 2-(5-bromo-2-methoxyphenyl)pyrrolidine

Database IDs

• MDL Number: MFCD02663508
• PubChem SID: 164322735
• PubChem CID: 4693076

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6047561
• LogD (pH = 7.4): 0.17732972
• Log P: 2.6082406
• Molar Refractivity: 60.6032 cm^3
• Polarizability: 23.74475 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.856

Product Information

• Purity: 95%