3-(4-bromophenyl)azetidine

• ChemBase ID: 163009
• Molecular Formular: C9H10BrN
• Molecular Mass: 212.0864
• Monoisotopic Mass: 210.99966133
• SMILES: C1(CNC1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1CNC1
• InChI: InChI=1S/C9H10BrN/c10-9-3-1-7(2-4-9)8-5-11-6-8/h1-4,8,11H,5-6H2
• InChIKey: JHJFWWNFVIMSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)azetidine
• IUPAC Traditional name: 3-(4-bromophenyl)azetidine
• Synonyms: 3-(p-Bromophenyl)azetidine; 3-(4-Bromophenyl)azetidine

Database IDs

• CAS Number: 7215-01-2
• PubChem SID: 162257144
• PubChem CID: 23619

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.142186
• LogD (pH = 7.4): -0.44905877
• Log P: 2.0774364
• Molar Refractivity: 49.724 cm^3
• Polarizability: 19.296343 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B686425

A 3-phenylazetidine derivative that showed slight sympathomimetic effects in animals during pharmacology studies.

REFERENCES

• Bianchi, B. et al.: Farmaco Ed. Sci., 21, 131 (1966)